Molecule SMILES: CC1NC(=O)C(O)C=C1
Rotational constants A, B, C (GHz): 2.28186, 1.56494, 1.25317
Dipole moment mu (Debye): 4.5922
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1081.9182
Zero-point vibrational energy (Hartree): 0.147993
Internal energy at 0 K (Hartree): -439.120871
Internal energy at 298.15 K (Hartree): -439.111981
Enthalpy at 298.15 K (Hartree): -439.111037
Free energy at 298.15 K (Hartree): -439.154927
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1772.5642053671
Atomization energy at 298.15 K (kcal/mol): -1782.983364803
Atomization enthalpy at 298.15 K (kcal/mol): -1793.059276816
Atomization free energy at 298.15 K (kcal/mol): -1650.801103989