Molecule SMILES: [O-]C(=O)CNC1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.9079, 1.24039, 1.04647
Dipole moment mu (Debye): 5.9006
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1182.4376
Zero-point vibrational energy (Hartree): 0.161678
Internal energy at 0 K (Hartree): -456.336103
Internal energy at 298.15 K (Hartree): -456.327802
Enthalpy at 298.15 K (Hartree): -456.326858
Free energy at 298.15 K (Hartree): -456.369367
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1758.677431197
Atomization energy at 298.15 K (kcal/mol): -1770.354118669
Atomization enthalpy at 298.15 K (kcal/mol): -1781.023026687
Atomization free energy at 298.15 K (kcal/mol): -1629.4237548861