Molecule SMILES: COC1C2CC1(C)C2C
Rotational constants A, B, C (GHz): 2.33323, 1.28923, 1.13452
Dipole moment mu (Debye): 0.9446
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1271.5164
Zero-point vibrational energy (Hartree): 0.204458
Internal energy at 0 K (Hartree): -388.24022
Internal energy at 298.15 K (Hartree): -388.230432
Enthalpy at 298.15 K (Hartree): -388.229488
Free energy at 298.15 K (Hartree): -388.274579
Heat capacity at 298.15 K (cal/mol K): 36.879
Atomization energy at 0 K (kcal/mol): -2132.0515612871
Atomization energy at 298.15 K (kcal/mol): -2146.351236379
Atomization enthalpy at 298.15 K (kcal/mol): -2159.392128417
Atomization free energy at 298.15 K (kcal/mol): -1977.6153212971