Molecule SMILES: C(=O)n1nnc(=O)nn1
Rotational constants A, B, C (GHz): 4.98297, 1.20369, 1.01489
Dipole moment mu (Debye): 2.7965
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.1294
HOMO-LUMO gap (Hartree): 0.1432
Electronic spatial extent r2 (Bohr^2): 1042.0558
Zero-point vibrational energy (Hartree): 0.052223
Internal energy at 0 K (Hartree): -500.84478
Internal energy at 298.15 K (Hartree): -500.837856
Enthalpy at 298.15 K (Hartree): -500.836912
Free energy at 298.15 K (Hartree): -500.876675
Heat capacity at 298.15 K (cal/mol K): 24.33
Atomization energy at 0 K (kcal/mol): -1005.5831725
Atomization energy at 298.15 K (kcal/mol): -1010.125082642
Atomization enthalpy at 298.15 K (kcal/mol): -1015.457026615
Atomization free energy at 298.15 K (kcal/mol): -934.715443585