Molecule SMILES: [O-]C(=O)C1CC[NH2+]1
Rotational constants A, B, C (GHz): 5.58176, 2.01229, 1.70091
Dipole moment mu (Debye): 5.1729
Isotropic polarizability alpha (Bohr^3): 53.37
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 733.1021
Zero-point vibrational energy (Hartree): 0.115284
Internal energy at 0 K (Hartree): -361.727711
Internal energy at 298.15 K (Hartree): -361.721315
Enthalpy at 298.15 K (Hartree): -361.720371
Free energy at 298.15 K (Hartree): -361.758479
Heat capacity at 298.15 K (cal/mol K): 23.01
Atomization energy at 0 K (kcal/mol): -1333.891488737
Atomization energy at 298.15 K (kcal/mol): -1342.320189625
Atomization enthalpy at 298.15 K (kcal/mol): -1350.025372636
Atomization free energy at 298.15 K (kcal/mol): -1241.690336349