Molecule SMILES: c1nc(c(=O)[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.88004, 1.56858, 1.0155
Dipole moment mu (Debye): 3.2459
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.1251
HOMO-LUMO gap (Hartree): 0.1308
Electronic spatial extent r2 (Bohr^2): 1045.1636
Zero-point vibrational energy (Hartree): 0.078619
Internal energy at 0 K (Hartree): -468.829668
Internal energy at 298.15 K (Hartree): -468.822514
Enthalpy at 298.15 K (Hartree): -468.82157
Free energy at 298.15 K (Hartree): -468.861952
Heat capacity at 298.15 K (cal/mol K): 25.387
Atomization energy at 0 K (kcal/mol): -1293.30859918
Atomization energy at 298.15 K (kcal/mol): -1299.484542758
Atomization enthalpy at 298.15 K (kcal/mol): -1306.002478741
Atomization free energy at 298.15 K (kcal/mol): -1209.930223332