Molecule SMILES: c1c([nH]c(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 5.36204, 1.46864, 1.15287
Dipole moment mu (Debye): 4.3522
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 931.77
Zero-point vibrational energy (Hartree): 0.085498
Internal energy at 0 K (Hartree): -414.735211
Internal energy at 298.15 K (Hartree): -414.728577
Enthalpy at 298.15 K (Hartree): -414.727633
Free energy at 298.15 K (Hartree): -414.766201
Heat capacity at 298.15 K (cal/mol K): 24.303
Atomization energy at 0 K (kcal/mol): -1286.488203859
Atomization energy at 298.15 K (kcal/mol): -1292.990452117
Atomization enthalpy at 298.15 K (kcal/mol): -1299.5090156091
Atomization free energy at 298.15 K (kcal/mol): -1205.0475758031