Molecule SMILES: CC1CC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.13068, 1.61767, 1.42709
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1012.8114
Zero-point vibrational energy (Hartree): 0.18515
Internal energy at 0 K (Hartree): -387.060456
Internal energy at 298.15 K (Hartree): -387.053235
Enthalpy at 298.15 K (Hartree): -387.052291
Free energy at 298.15 K (Hartree): -387.091701
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -2019.5906533251
Atomization energy at 298.15 K (kcal/mol): -2033.7240385321
Atomization enthalpy at 298.15 K (kcal/mol): -2045.57893856
Atomization free energy at 298.15 K (kcal/mol): -1876.5713120811