Molecule SMILES: CC1C(O)C2C1CC2=O
Rotational constants A, B, C (GHz): 2.66297, 1.48777, 1.25373
Dipole moment mu (Debye): 4.1467
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1074.8018
Zero-point vibrational energy (Hartree): 0.157989
Internal energy at 0 K (Hartree): -423.015806
Internal energy at 298.15 K (Hartree): -423.007084
Enthalpy at 298.15 K (Hartree): -423.00614
Free energy at 298.15 K (Hartree): -423.049602
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1855.2391436261
Atomization energy at 298.15 K (kcal/mol): -1866.6529048271
Atomization enthalpy at 298.15 K (kcal/mol): -1877.321812845
Atomization free energy at 298.15 K (kcal/mol): -1726.935515941