Molecule SMILES: CCC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.84541, 1.33208, 1.15756
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1186.3481
Zero-point vibrational energy (Hartree): 0.181332
Internal energy at 0 K (Hartree): -387.009055
Internal energy at 298.15 K (Hartree): -387.000359
Enthalpy at 298.15 K (Hartree): -386.999415
Free energy at 298.15 K (Hartree): -387.042273
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1987.336063216
Atomization energy at 298.15 K (kcal/mol): -2000.5438726481
Atomization enthalpy at 298.15 K (kcal/mol): -2012.398772676
Atomization free energy at 298.15 K (kcal/mol): -1845.5547972291