Molecule SMILES: O=CC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.96743, 1.37326, 1.04422
Dipole moment mu (Debye): 3.6999
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.1065
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 1077.1535
Zero-point vibrational energy (Hartree): 0.087779
Internal energy at 0 K (Hartree): -456.602922
Internal energy at 298.15 K (Hartree): -456.595156
Enthalpy at 298.15 K (Hartree): -456.594212
Free energy at 298.15 K (Hartree): -456.636114
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1460.5027246491
Atomization energy at 298.15 K (kcal/mol): -1467.184440481
Atomization enthalpy at 298.15 K (kcal/mol): -1474.2953724691
Atomization free energy at 298.15 K (kcal/mol): -1371.6769431721