Molecule SMILES: CC12CC1(O)C1(CC1)C2
Rotational constants A, B, C (GHz): 2.70308, 1.4202, 1.2189
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1144.2091
Zero-point vibrational energy (Hartree): 0.181152
Internal energy at 0 K (Hartree): -387.049718
Internal energy at 298.15 K (Hartree): -387.040654
Enthalpy at 298.15 K (Hartree): -387.03971
Free energy at 298.15 K (Hartree): -387.082821
Heat capacity at 298.15 K (cal/mol K): 35.595
Atomization energy at 0 K (kcal/mol): -2012.852461683
Atomization energy at 298.15 K (kcal/mol): -2025.8293478031
Atomization enthalpy at 298.15 K (kcal/mol): -2037.684247831
Atomization free energy at 298.15 K (kcal/mol): -1870.9990321611