Molecule SMILES: COC1(CC1)C1CC1C
Rotational constants A, B, C (GHz): 2.34027, 1.3023, 1.10496
Dipole moment mu (Debye): 1.0922
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1270.4689
Zero-point vibrational energy (Hartree): 0.20405
Internal energy at 0 K (Hartree): -388.248335
Internal energy at 298.15 K (Hartree): -388.238361
Enthalpy at 298.15 K (Hartree): -388.237416
Free energy at 298.15 K (Hartree): -388.283437
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2137.143796822
Atomization energy at 298.15 K (kcal/mol): -2151.32675524
Atomization enthalpy at 298.15 K (kcal/mol): -2164.367019769
Atomization free energy at 298.15 K (kcal/mol): -1983.173796019