Molecule SMILES: c1c(n(nn1)C=O)C=O
Rotational constants A, B, C (GHz): 2.79649, 1.41149, 0.93803
Dipole moment mu (Debye): 2.841
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.1122
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1115.9479
Zero-point vibrational energy (Hartree): 0.076967
Internal energy at 0 K (Hartree): -468.810814
Internal energy at 298.15 K (Hartree): -468.803306
Enthalpy at 298.15 K (Hartree): -468.802362
Free energy at 298.15 K (Hartree): -468.843556
Heat capacity at 298.15 K (cal/mol K): 25.662
Atomization energy at 0 K (kcal/mol): -1281.477544494
Atomization energy at 298.15 K (kcal/mol): -1287.431349886
Atomization enthalpy at 298.15 K (kcal/mol): -1293.949285869
Atomization free energy at 298.15 K (kcal/mol): -1198.386567768