Molecule SMILES: NC(=O)C1(N)C(O)C1O
Rotational constants A, B, C (GHz): 2.10393, 1.55678, 1.33017
Dipole moment mu (Debye): 4.7138
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1049.4706
Zero-point vibrational energy (Hartree): 0.135536
Internal energy at 0 K (Hartree): -492.28941
Internal energy at 298.15 K (Hartree): -492.28034
Enthalpy at 298.15 K (Hartree): -492.279396
Free energy at 298.15 K (Hartree): -492.322563
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1593.043920611
Atomization energy at 298.15 K (kcal/mol): -1602.4603206651
Atomization enthalpy at 298.15 K (kcal/mol): -1611.9432366731
Atomization free energy at 298.15 K (kcal/mol): -1476.835528901