Molecule SMILES: CC12CC(C1)(C=O)C=C2
Rotational constants A, B, C (GHz): 3.55558, 1.25584, 1.10661
Dipole moment mu (Debye): 2.8306
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1147.7682
Zero-point vibrational energy (Hartree): 0.158374
Internal energy at 0 K (Hartree): -385.871017
Internal energy at 298.15 K (Hartree): -385.862813
Enthalpy at 298.15 K (Hartree): -385.861869
Free energy at 298.15 K (Hartree): -385.903668
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1901.0585957881
Atomization energy at 298.15 K (kcal/mol): -1912.7980341601
Atomization enthalpy at 298.15 K (kcal/mol): -1923.466942178
Atomization free energy at 298.15 K (kcal/mol): -1772.2924939701