Molecule SMILES: C(=O)c1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 4.02882, 1.24596, 0.95165
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.1345
HOMO-LUMO gap (Hartree): 0.1379
Electronic spatial extent r2 (Bohr^2): 1092.6741
Zero-point vibrational energy (Hartree): 0.065906
Internal energy at 0 K (Hartree): -484.857662
Internal energy at 298.15 K (Hartree): -484.850551
Enthalpy at 298.15 K (Hartree): -484.849607
Free energy at 298.15 K (Hartree): -484.890098
Heat capacity at 298.15 K (cal/mol K): 24.713
Atomization energy at 0 K (kcal/mol): -1162.2709147821
Atomization energy at 298.15 K (kcal/mol): -1167.584660994
Atomization enthalpy at 298.15 K (kcal/mol): -1173.509600972
Atomization free energy at 298.15 K (kcal/mol): -1085.365294269