Molecule SMILES: COC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.26295, 1.60935, 1.05134
Dipole moment mu (Debye): 0.9606
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1202.8301
Zero-point vibrational energy (Hartree): 0.182483
Internal energy at 0 K (Hartree): -387.078217
Internal energy at 298.15 K (Hartree): -387.069374
Enthalpy at 298.15 K (Hartree): -387.06843
Free energy at 298.15 K (Hartree): -387.112108
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -2030.735840674
Atomization energy at 298.15 K (kcal/mol): -2043.851406283
Atomization enthalpy at 298.15 K (kcal/mol): -2055.706306311
Atomization free energy at 298.15 K (kcal/mol): -1889.376888244