Molecule SMILES: c1c(nc(=O)[nH]n1)C=O
Rotational constants A, B, C (GHz): 3.88604, 1.2321, 0.93549
Dipole moment mu (Debye): 2.124
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.1233
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 1120.6064
Zero-point vibrational energy (Hartree): 0.078678
Internal energy at 0 K (Hartree): -468.837321
Internal energy at 298.15 K (Hartree): -468.830226
Enthalpy at 298.15 K (Hartree): -468.829281
Free energy at 298.15 K (Hartree): -468.869489
Heat capacity at 298.15 K (cal/mol K): 25.34
Atomization energy at 0 K (kcal/mol): -1298.110925557
Atomization energy at 298.15 K (kcal/mol): -1304.323892166
Atomization enthalpy at 298.15 K (kcal/mol): -1310.84120064
Atomization free energy at 298.15 K (kcal/mol): -1214.659758665