Molecule SMILES: CC12CC(C)(C1O)C2=O
Rotational constants A, B, C (GHz): 1.97517, 1.83353, 1.18907
Dipole moment mu (Debye): 2.7683
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1110.3683
Zero-point vibrational energy (Hartree): 0.156645
Internal energy at 0 K (Hartree): -423.002089
Internal energy at 298.15 K (Hartree): -422.992533
Enthalpy at 298.15 K (Hartree): -422.991589
Free energy at 298.15 K (Hartree): -423.035908
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -1846.6316026731
Atomization energy at 298.15 K (kcal/mol): -1857.5220213681
Atomization enthalpy at 298.15 K (kcal/mol): -1868.190929386
Atomization free energy at 298.15 K (kcal/mol): -1718.3424076951