Molecule SMILES: CC12C(CC1O)C2C=O
Rotational constants A, B, C (GHz): 2.74224, 1.17878, 1.03419
Dipole moment mu (Debye): 3.2618
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1224.6771
Zero-point vibrational energy (Hartree): 0.15742
Internal energy at 0 K (Hartree): -423.00449
Internal energy at 298.15 K (Hartree): -422.995379
Enthalpy at 298.15 K (Hartree): -422.994435
Free energy at 298.15 K (Hartree): -423.03819
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1848.138251782
Atomization energy at 298.15 K (kcal/mol): -1859.3079119821
Atomization enthalpy at 298.15 K (kcal/mol): -1869.9768200001
Atomization free energy at 298.15 K (kcal/mol): -1719.774383233