Molecule SMILES: C1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 6.70388, 2.19274, 1.66936
Dipole moment mu (Debye): 1.6419
Isotropic polarizability alpha (Bohr^3): 54.38
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 671.7409
Zero-point vibrational energy (Hartree): 0.078672
Internal energy at 0 K (Hartree): -343.305175
Internal energy at 298.15 K (Hartree): -343.29946
Enthalpy at 298.15 K (Hartree): -343.298516
Free energy at 298.15 K (Hartree): -343.334936
Heat capacity at 298.15 K (cal/mol K): 20.722
Atomization energy at 0 K (kcal/mol): -1218.0357570851
Atomization energy at 298.15 K (kcal/mol): -1224.2267608791
Atomization enthalpy at 298.15 K (kcal/mol): -1230.152955875
Atomization free energy at 298.15 K (kcal/mol): -1145.567252711