Molecule SMILES: [O-]C(=O)C1CC1C1C[NH2+]1
Rotational constants A, B, C (GHz): 2.98227, 1.27804, 1.01268
Dipole moment mu (Debye): 4.4535
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1189.924
Zero-point vibrational energy (Hartree): 0.149463
Internal energy at 0 K (Hartree): -439.112028
Internal energy at 298.15 K (Hartree): -439.103909
Enthalpy at 298.15 K (Hartree): -439.102965
Free energy at 298.15 K (Hartree): -439.144971
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1767.0151432801
Atomization energy at 298.15 K (kcal/mol): -1777.918112155
Atomization enthalpy at 298.15 K (kcal/mol): -1787.994024168
Atomization free energy at 298.15 K (kcal/mol): -1644.553624385