Molecule SMILES: CC12CC3CC(C1O)C23
Rotational constants A, B, C (GHz): 2.28392, 1.92094, 1.45764
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1010.6238
Zero-point vibrational energy (Hartree): 0.183477
Internal energy at 0 K (Hartree): -387.05641
Internal energy at 298.15 K (Hartree): -387.048415
Enthalpy at 298.15 K (Hartree): -387.047471
Free energy at 298.15 K (Hartree): -387.088226
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -2017.0517519111
Atomization energy at 298.15 K (kcal/mol): -2030.6994451521
Atomization enthalpy at 298.15 K (kcal/mol): -2042.55434518
Atomization free energy at 298.15 K (kcal/mol): -1874.3907183061