Molecule SMILES: c1nc([nH]c(=O)n1)C=O
Rotational constants A, B, C (GHz): 3.21655, 1.40776, 0.9792
Dipole moment mu (Debye): 3.5592
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.1248
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1077.6515
Zero-point vibrational energy (Hartree): 0.079299
Internal energy at 0 K (Hartree): -468.875432
Internal energy at 298.15 K (Hartree): -468.86845
Enthalpy at 298.15 K (Hartree): -468.867505
Free energy at 298.15 K (Hartree): -468.907455
Heat capacity at 298.15 K (cal/mol K): 24.926
Atomization energy at 0 K (kcal/mol): -1322.025921056
Atomization energy at 298.15 K (kcal/mol): -1328.3097961821
Atomization enthalpy at 298.15 K (kcal/mol): -1334.827104656
Atomization free energy at 298.15 K (kcal/mol): -1238.4837653591