Molecule SMILES: CCC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.11828, 1.39272, 1.24522
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1117.1819
Zero-point vibrational energy (Hartree): 0.183995
Internal energy at 0 K (Hartree): -387.043
Internal energy at 298.15 K (Hartree): -387.035197
Enthalpy at 298.15 K (Hartree): -387.034253
Free energy at 298.15 K (Hartree): -387.075197
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -2008.6368562211
Atomization energy at 298.15 K (kcal/mol): -2022.4050311901
Atomization enthalpy at 298.15 K (kcal/mol): -2034.259931218
Atomization free energy at 298.15 K (kcal/mol): -1866.2149035451