Molecule SMILES: COC
Rotational constants A, B, C (GHz): 39.37691, 10.04033, 8.90353
Dipole moment mu (Debye): 1.1502
Isotropic polarizability alpha (Bohr^3): 28.13
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 187.1015
Zero-point vibrational energy (Hartree): 0.079534
Internal energy at 0 K (Hartree): -154.960361
Internal energy at 298.15 K (Hartree): -154.956045
Enthalpy at 298.15 K (Hartree): -154.9551
Free energy at 298.15 K (Hartree): -154.985747
Heat capacity at 298.15 K (cal/mol K): 12.934
Atomization energy at 0 K (kcal/mol): -753.3873054
Atomization energy at 298.15 K (kcal/mol): -758.67720627
Atomization enthalpy at 298.15 K (kcal/mol): -763.419291783
Atomization free energy at 298.15 K (kcal/mol): -701.566984671