Molecule SMILES: OC1CC1[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.18543, 0.99026, 0.91387
Dipole moment mu (Debye): 5.2161
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1312.7645
Zero-point vibrational energy (Hartree): 0.146981
Internal energy at 0 K (Hartree): -476.22231
Internal energy at 298.15 K (Hartree): -476.213165
Enthalpy at 298.15 K (Hartree): -476.212221
Free energy at 298.15 K (Hartree): -476.257509
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1699.5422380551
Atomization energy at 298.15 K (kcal/mol): -1709.8007551871
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8766672
Atomization free energy at 298.15 K (kcal/mol): -1578.2403557921