Molecule SMILES: CC12CC(C1)(C=O)C2O
Rotational constants A, B, C (GHz): 3.04203, 1.33004, 1.09927
Dipole moment mu (Debye): 2.3178
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1148.0297
Zero-point vibrational energy (Hartree): 0.157735
Internal energy at 0 K (Hartree): -422.991497
Internal energy at 298.15 K (Hartree): -422.982605
Enthalpy at 298.15 K (Hartree): -422.981661
Free energy at 298.15 K (Hartree): -423.025079
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1839.9850273451
Atomization energy at 298.15 K (kcal/mol): -1851.2921120161
Atomization enthalpy at 298.15 K (kcal/mol): -1861.961020034
Atomization free energy at 298.15 K (kcal/mol): -1711.5471127341