Molecule SMILES: CC12CC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.67803, 2.58906, 1.8635
Dipole moment mu (Debye): 2.4595
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 783.5581
Zero-point vibrational energy (Hartree): 0.130446
Internal energy at 0 K (Hartree): -383.734064
Internal energy at 298.15 K (Hartree): -383.72706
Enthalpy at 298.15 K (Hartree): -383.726116
Free energy at 298.15 K (Hartree): -383.764985
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1582.63417381
Atomization energy at 298.15 K (kcal/mol): -1592.4597097321
Atomization enthalpy at 298.15 K (kcal/mol): -1601.350257244
Atomization free energy at 298.15 K (kcal/mol): -1475.0245379271