Molecule SMILES: CC1([NH3+])CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.4657, 1.11568, 0.98613
Dipole moment mu (Debye): 6.8572
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1252.0634
Zero-point vibrational energy (Hartree): 0.171345
Internal energy at 0 K (Hartree): -440.319576
Internal energy at 298.15 K (Hartree): -440.31074
Enthalpy at 298.15 K (Hartree): -440.309796
Free energy at 298.15 K (Hartree): -440.352782
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -1896.9107612981
Atomization energy at 298.15 K (kcal/mol): -1909.1409117081
Atomization enthalpy at 298.15 K (kcal/mol): -1920.4028157311
Atomization free energy at 298.15 K (kcal/mol): -1761.2433154981