Molecule SMILES: COC12CC1C=CC2O
Rotational constants A, B, C (GHz): 2.5251, 1.62699, 1.2125
Dipole moment mu (Debye): 1.5136
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1076.403
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -423.001235
Internal energy at 298.15 K (Hartree): -422.99265
Enthalpy at 298.15 K (Hartree): -422.991706
Free energy at 298.15 K (Hartree): -423.034093
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1846.0957099871
Atomization energy at 298.15 K (kcal/mol): -1857.5954399211
Atomization enthalpy at 298.15 K (kcal/mol): -1868.264347939
Atomization free energy at 298.15 K (kcal/mol): -1717.2034788601