Molecule SMILES: c1coc2c1C=CC2=O
Rotational constants A, B, C (GHz): 3.42667, 1.71658, 1.14366
Dipole moment mu (Debye): 3.8659
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1303
Electronic spatial extent r2 (Bohr^2): 966.7842
Zero-point vibrational energy (Hartree): 0.091423
Internal energy at 0 K (Hartree): -419.45871
Internal energy at 298.15 K (Hartree): -419.452394
Enthalpy at 298.15 K (Hartree): -419.45145
Free energy at 298.15 K (Hartree): -419.489483
Heat capacity at 298.15 K (cal/mol K): 24.592
Atomization energy at 0 K (kcal/mol): -1506.6842495041
Atomization energy at 298.15 K (kcal/mol): -1514.2764808951
Atomization enthalpy at 298.15 K (kcal/mol): -1521.387412883
Atomization free energy at 298.15 K (kcal/mol): -1416.596547428