Molecule SMILES: CC1C=C(CO)NC1=O
Rotational constants A, B, C (GHz): 3.05166, 1.09571, 0.89485
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1318.7945
Zero-point vibrational energy (Hartree): 0.147524
Internal energy at 0 K (Hartree): -439.132797
Internal energy at 298.15 K (Hartree): -439.123748
Enthalpy at 298.15 K (Hartree): -439.122804
Free energy at 298.15 K (Hartree): -439.166868
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1780.0478777011
Atomization energy at 298.15 K (kcal/mol): -1790.367263206
Atomization enthalpy at 298.15 K (kcal/mol): -1800.443175219
Atomization free energy at 298.15 K (kcal/mol): -1658.2941889581