Molecule SMILES: [O-]C(=O)C[NH2+]CC1CN1
Rotational constants A, B, C (GHz): 4.97906, 0.64787, 0.63129
Dipole moment mu (Debye): 4.3107
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1762.7698
Zero-point vibrational energy (Hartree): 0.16008
Internal energy at 0 K (Hartree): -456.33788
Internal energy at 298.15 K (Hartree): -456.328698
Enthalpy at 298.15 K (Hartree): -456.327754
Free energy at 298.15 K (Hartree): -456.373425
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1759.79251469
Atomization energy at 298.15 K (kcal/mol): -1770.9163667331
Atomization enthalpy at 298.15 K (kcal/mol): -1781.585274751
Atomization free energy at 298.15 K (kcal/mol): -1631.970186408