Molecule SMILES: COC1CC2CCC12C
Rotational constants A, B, C (GHz): 2.5418, 1.29254, 1.13633
Dipole moment mu (Debye): 0.9569
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1247.4117
Zero-point vibrational energy (Hartree): 0.205162
Internal energy at 0 K (Hartree): -388.262523
Internal energy at 298.15 K (Hartree): -388.253123
Enthalpy at 298.15 K (Hartree): -388.252179
Free energy at 298.15 K (Hartree): -388.296586
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2146.046894514
Atomization energy at 298.15 K (kcal/mol): -2160.590043098
Atomization enthalpy at 298.15 K (kcal/mol): -2173.630935136
Atomization free energy at 298.15 K (kcal/mol): -1991.42491186