Molecule SMILES: COC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.83554, 1.25477, 1.08179
Dipole moment mu (Debye): 3.9257
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1069.5725
Zero-point vibrational energy (Hartree): 0.130081
Internal energy at 0 K (Hartree): -383.761289
Internal energy at 298.15 K (Hartree): -383.753586
Enthalpy at 298.15 K (Hartree): -383.752642
Free energy at 298.15 K (Hartree): -383.793895
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1599.718106335
Atomization energy at 298.15 K (kcal/mol): -1609.105013466
Atomization enthalpy at 298.15 K (kcal/mol): -1617.995560978
Atomization free energy at 298.15 K (kcal/mol): -1493.1658231171