Molecule SMILES: CC1C2C(CO)C1C2=O
Rotational constants A, B, C (GHz): 2.27902, 1.31747, 0.95291
Dipole moment mu (Debye): 3.1112
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1259.4616
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -422.972106
Internal energy at 298.15 K (Hartree): -422.963022
Enthalpy at 298.15 K (Hartree): -422.962078
Free energy at 298.15 K (Hartree): -423.006892
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1827.8170003261
Atomization energy at 298.15 K (kcal/mol): -1839.0036032691
Atomization enthalpy at 298.15 K (kcal/mol): -1849.6725112871
Atomization free energy at 298.15 K (kcal/mol): -1700.1346065511