Molecule SMILES: COC12CC1CC=C2C
Rotational constants A, B, C (GHz): 2.08815, 1.71973, 1.2838
Dipole moment mu (Debye): 1.0093
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1118.316
Zero-point vibrational energy (Hartree): 0.18182
Internal energy at 0 K (Hartree): -387.085004
Internal energy at 298.15 K (Hartree): -387.075954
Enthalpy at 298.15 K (Hartree): -387.075009
Free energy at 298.15 K (Hartree): -387.118314
Heat capacity at 298.15 K (cal/mol K): 34.616
Atomization energy at 0 K (kcal/mol): -2034.9947442571
Atomization energy at 298.15 K (kcal/mol): -2047.9804155031
Atomization enthalpy at 298.15 K (kcal/mol): -2059.834688022
Atomization free energy at 298.15 K (kcal/mol): -1893.271209098