Molecule SMILES: CC1C(CO)CC1=O
Rotational constants A, B, C (GHz): 3.11673, 1.5052, 1.18059
Dipole moment mu (Debye): 2.8232
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1048.2188
Zero-point vibrational energy (Hartree): 0.15202
Internal energy at 0 K (Hartree): -384.945209
Internal energy at 298.15 K (Hartree): -384.936473
Enthalpy at 298.15 K (Hartree): -384.935529
Free energy at 298.15 K (Hartree): -384.978668
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1714.786941701
Atomization energy at 298.15 K (kcal/mol): -1725.302737523
Atomization enthalpy at 298.15 K (kcal/mol): -1735.379277045
Atomization free energy at 298.15 K (kcal/mol): -1595.3989618881