Molecule SMILES: c1c([nH]c(=O)[nH]1)CC=O
Rotational constants A, B, C (GHz): 3.8118, 0.96818, 0.81498
Dipole moment mu (Debye): 4.5742
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1330.7574
Zero-point vibrational energy (Hartree): 0.112691
Internal energy at 0 K (Hartree): -454.012463
Internal energy at 298.15 K (Hartree): -454.004014
Enthalpy at 298.15 K (Hartree): -454.00307
Free energy at 298.15 K (Hartree): -454.046971
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1556.2756582651
Atomization energy at 298.15 K (kcal/mol): -1564.305263429
Atomization enthalpy at 298.15 K (kcal/mol): -1572.602187427
Atomization free energy at 298.15 K (kcal/mol): -1454.544526694