Molecule SMILES: CC1C(O)C(=O)CC1=O
Rotational constants A, B, C (GHz): 2.43457, 1.53548, 1.10518
Dipole moment mu (Debye): 0.7043
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1094.9079
Zero-point vibrational energy (Hartree): 0.134086
Internal energy at 0 K (Hartree): -459.01101
Internal energy at 298.15 K (Hartree): -459.002287
Enthalpy at 298.15 K (Hartree): -459.001343
Free energy at 298.15 K (Hartree): -459.044674
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1715.8963776131
Atomization energy at 298.15 K (kcal/mol): -1725.5317783081
Atomization enthalpy at 298.15 K (kcal/mol): -1735.0146943161
Atomization free energy at 298.15 K (kcal/mol): -1600.6248568401