Molecule SMILES: CC12CC(C1O)C2C=O
Rotational constants A, B, C (GHz): 2.28829, 1.42401, 1.2489
Dipole moment mu (Debye): 3.677
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1116.5573
Zero-point vibrational energy (Hartree): 0.157462
Internal energy at 0 K (Hartree): -422.982706
Internal energy at 298.15 K (Hartree): -422.973777
Enthalpy at 298.15 K (Hartree): -422.972833
Free energy at 298.15 K (Hartree): -423.016241
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1834.4685957261
Atomization energy at 298.15 K (kcal/mol): -1845.752462564
Atomization enthalpy at 298.15 K (kcal/mol): -1856.421370582
Atomization free energy at 298.15 K (kcal/mol): -1706.001188192