Molecule SMILES: COC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.57119, 1.39628, 1.28065
Dipole moment mu (Debye): 0.8422
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1056.8448
Zero-point vibrational energy (Hartree): 0.160082
Internal energy at 0 K (Hartree): -385.847372
Internal energy at 298.15 K (Hartree): -385.839788
Enthalpy at 298.15 K (Hartree): -385.838844
Free energy at 298.15 K (Hartree): -385.879388
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1886.2211454831
Atomization energy at 298.15 K (kcal/mol): -1898.3496394351
Atomization enthalpy at 298.15 K (kcal/mol): -1909.018547453
Atomization free energy at 298.15 K (kcal/mol): -1757.05657545