Molecule SMILES: COC1C2C=CC1C2C
Rotational constants A, B, C (GHz): 2.5867, 1.435, 1.1665
Dipole moment mu (Debye): 1.1727
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1171.2279
Zero-point vibrational energy (Hartree): 0.182508
Internal energy at 0 K (Hartree): -387.044916
Internal energy at 298.15 K (Hartree): -387.036299
Enthalpy at 298.15 K (Hartree): -387.035355
Free energy at 298.15 K (Hartree): -387.078045
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -2009.8391634651
Atomization energy at 298.15 K (kcal/mol): -2023.0965461081
Atomization enthalpy at 298.15 K (kcal/mol): -2034.951446136
Atomization free energy at 298.15 K (kcal/mol): -1868.002049177