Molecule SMILES: C1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.83508, 3.46633, 1.84132
Dipole moment mu (Debye): 4.9769
Isotropic polarizability alpha (Bohr^3): 53.59
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1396
Electronic spatial extent r2 (Bohr^2): 628.4655
Zero-point vibrational energy (Hartree): 0.078667
Internal energy at 0 K (Hartree): -343.291812
Internal energy at 298.15 K (Hartree): -343.286071
Enthalpy at 298.15 K (Hartree): -343.285127
Free energy at 298.15 K (Hartree): -343.321538
Heat capacity at 298.15 K (cal/mol K): 20.753
Atomization energy at 0 K (kcal/mol): -1209.650354318
Atomization energy at 298.15 K (kcal/mol): -1215.825042878
Atomization enthalpy at 298.15 K (kcal/mol): -1221.751237874
Atomization free energy at 298.15 K (kcal/mol): -1137.159887129