Molecule SMILES: COC1C=CCC1C
Rotational constants A, B, C (GHz): 2.81957, 1.92788, 1.28903
Dipole moment mu (Debye): 0.8811
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1013.8596
Zero-point vibrational energy (Hartree): 0.176965
Internal energy at 0 K (Hartree): -349.008516
Internal energy at 298.15 K (Hartree): -349.000022
Enthalpy at 298.15 K (Hartree): -348.999078
Free energy at 298.15 K (Hartree): -349.041531
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1890.845886813
Atomization energy at 298.15 K (kcal/mol): -1903.29127281
Atomization enthalpy at 298.15 K (kcal/mol): -1914.553804342
Atomization free energy at 298.15 K (kcal/mol): -1758.064354904