Molecule SMILES: COC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.70203, 1.29203, 1.15324
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1146.3305
Zero-point vibrational energy (Hartree): 0.184538
Internal energy at 0 K (Hartree): -387.060417
Internal energy at 298.15 K (Hartree): -387.052622
Enthalpy at 298.15 K (Hartree): -387.051678
Free energy at 298.15 K (Hartree): -387.092725
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -2019.566180474
Atomization energy at 298.15 K (kcal/mol): -2033.339375515
Atomization enthalpy at 298.15 K (kcal/mol): -2045.194275543
Atomization free energy at 298.15 K (kcal/mol): -1877.213881297