Molecule SMILES: CC12CC3(O)C(CC1)C23
Rotational constants A, B, C (GHz): 2.56241, 1.69579, 1.2724
Dipole moment mu (Debye): 1.2074
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1070.8917
Zero-point vibrational energy (Hartree): 0.183378
Internal energy at 0 K (Hartree): -387.078945
Internal energy at 298.15 K (Hartree): -387.070843
Enthalpy at 298.15 K (Hartree): -387.069898
Free energy at 298.15 K (Hartree): -387.110767
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -2031.192667226
Atomization energy at 298.15 K (kcal/mol): -2044.7732170041
Atomization enthalpy at 298.15 K (kcal/mol): -2056.627489523
Atomization free energy at 298.15 K (kcal/mol): -1888.5353986751