Molecule SMILES: CCC1CC([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 4.41882, 0.82108, 0.75612
Dipole moment mu (Debye): 5.5844
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1538.7604
Zero-point vibrational energy (Hartree): 0.171448
Internal energy at 0 K (Hartree): -440.310292
Internal energy at 298.15 K (Hartree): -440.301134
Enthalpy at 298.15 K (Hartree): -440.30019
Free energy at 298.15 K (Hartree): -440.345043
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1891.0849677421
Atomization energy at 298.15 K (kcal/mol): -1903.1130602541
Atomization enthalpy at 298.15 K (kcal/mol): -1914.374964277
Atomization free energy at 298.15 K (kcal/mol): -1756.387023347