Molecule SMILES: N=COC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.07646, 0.83746, 0.75042
Dipole moment mu (Debye): 3.5334
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1446.6524
Zero-point vibrational energy (Hartree): 0.123933
Internal energy at 0 K (Hartree): -437.911714
Internal energy at 298.15 K (Hartree): -437.903423
Enthalpy at 298.15 K (Hartree): -437.902479
Free energy at 298.15 K (Hartree): -437.946255
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1641.6589253681
Atomization energy at 298.15 K (kcal/mol): -1650.676857207
Atomization enthalpy at 298.15 K (kcal/mol): -1659.56677721
Atomization free energy at 298.15 K (kcal/mol): -1533.5711276271