Molecule SMILES: CC12CCC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.08724, 1.86554, 1.57999
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1013.9149
Zero-point vibrational energy (Hartree): 0.182439
Internal energy at 0 K (Hartree): -387.059733
Internal energy at 298.15 K (Hartree): -387.051282
Enthalpy at 298.15 K (Hartree): -387.050338
Free energy at 298.15 K (Hartree): -387.092036
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -2019.136964318
Atomization energy at 298.15 K (kcal/mol): -2032.4985134551
Atomization enthalpy at 298.15 K (kcal/mol): -2044.353413483
Atomization free energy at 298.15 K (kcal/mol): -1876.7815275961