Molecule SMILES: CCC1(CC([O-])=O)C[NH2+]1
Rotational constants A, B, C (GHz): 2.6736, 1.08419, 0.95633
Dipole moment mu (Debye): 5.8369
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1323.9938
Zero-point vibrational energy (Hartree): 0.170577
Internal energy at 0 K (Hartree): -440.306305
Internal energy at 298.15 K (Hartree): -440.296905
Enthalpy at 298.15 K (Hartree): -440.29596
Free energy at 298.15 K (Hartree): -440.341436
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1888.5830893591
Atomization energy at 298.15 K (kcal/mol): -1900.459324693
Atomization enthalpy at 298.15 K (kcal/mol): -1911.720601207
Atomization free energy at 298.15 K (kcal/mol): -1754.123598384