Molecule SMILES: CC1OCC23CC12CC3
Rotational constants A, B, C (GHz): 2.80037, 1.63206, 1.3385
Dipole moment mu (Debye): 1.3597
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1054.6764
Zero-point vibrational energy (Hartree): 0.184121
Internal energy at 0 K (Hartree): -387.061823
Internal energy at 298.15 K (Hartree): -387.053973
Enthalpy at 298.15 K (Hartree): -387.053029
Free energy at 298.15 K (Hartree): -387.093638
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -2020.4484581281
Atomization energy at 298.15 K (kcal/mol): -2034.187140174
Atomization enthalpy at 298.15 K (kcal/mol): -2046.042040202
Atomization free energy at 298.15 K (kcal/mol): -1877.786797014