Molecule SMILES: COC12CC1C(C)C2
Rotational constants A, B, C (GHz): 4.98002, 1.32528, 1.22713
Dipole moment mu (Debye): 0.8562
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1077.5622
Zero-point vibrational energy (Hartree): 0.176172
Internal energy at 0 K (Hartree): -348.967048
Internal energy at 298.15 K (Hartree): -348.958608
Enthalpy at 298.15 K (Hartree): -348.957663
Free energy at 298.15 K (Hartree): -348.999702
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1864.824343601
Atomization energy at 298.15 K (kcal/mol): -1877.303615084
Atomization enthalpy at 298.15 K (kcal/mol): -1888.565519107
Atomization free energy at 298.15 K (kcal/mol): -1731.816280943