Molecule SMILES: COC1CC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.72171, 1.05816, 0.96945
Dipole moment mu (Debye): 1.1523
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1421.1239
Zero-point vibrational energy (Hartree): 0.226187
Internal energy at 0 K (Hartree): -389.472922
Internal energy at 298.15 K (Hartree): -389.462015
Enthalpy at 298.15 K (Hartree): -389.461071
Free energy at 298.15 K (Hartree): -389.508305
Heat capacity at 298.15 K (cal/mol K): 41.291
Atomization energy at 0 K (kcal/mol): -2277.731540691
Atomization energy at 298.15 K (kcal/mol): -2293.1061387
Atomization enthalpy at 298.15 K (kcal/mol): -2307.333022748
Atomization free energy at 298.15 K (kcal/mol): -2110.566908145