Molecule SMILES: CC1NC(=O)C=CC1O
Rotational constants A, B, C (GHz): 2.99722, 1.33369, 1.06812
Dipole moment mu (Debye): 3.7342
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1137.6362
Zero-point vibrational energy (Hartree): 0.148398
Internal energy at 0 K (Hartree): -439.12787
Internal energy at 298.15 K (Hartree): -439.119297
Enthalpy at 298.15 K (Hartree): -439.118352
Free energy at 298.15 K (Hartree): -439.160789
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1776.956140858
Atomization energy at 298.15 K (kcal/mol): -1787.574220647
Atomization enthalpy at 298.15 K (kcal/mol): -1797.649505151
Atomization free energy at 298.15 K (kcal/mol): -1654.479561747