Molecule SMILES: COC1C2CC1C2
Rotational constants A, B, C (GHz): 6.23417, 1.96506, 1.91064
Dipole moment mu (Debye): 1.0355
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 749.8514
Zero-point vibrational energy (Hartree): 0.14931
Internal energy at 0 K (Hartree): -309.6554
Internal energy at 298.15 K (Hartree): -309.64891
Enthalpy at 298.15 K (Hartree): -309.647966
Free energy at 298.15 K (Hartree): -309.685828
Heat capacity at 298.15 K (cal/mol K): 24.628
Atomization energy at 0 K (kcal/mol): -1573.453089631
Atomization energy at 298.15 K (kcal/mol): -1584.489717923
Atomization enthalpy at 298.15 K (kcal/mol): -1593.973888949
Atomization free energy at 298.15 K (kcal/mol): -1461.546272116