Molecule SMILES: CC12CC(C(O)C1)C2=O
Rotational constants A, B, C (GHz): 2.65348, 1.49875, 1.23391
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1078.5989
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -423.035678
Internal energy at 298.15 K (Hartree): -423.027255
Enthalpy at 298.15 K (Hartree): -423.026311
Free energy at 298.15 K (Hartree): -423.068286
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1867.7090024741
Atomization energy at 298.15 K (kcal/mol): -1879.3103888661
Atomization enthalpy at 298.15 K (kcal/mol): -1889.9792968841
Atomization free energy at 298.15 K (kcal/mol): -1738.6598940971