Molecule SMILES: N=C1C=CNN=NC1=O
Rotational constants A, B, C (GHz): 2.64255, 1.80009, 1.16863
Dipole moment mu (Debye): 5.1229
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 979.7283
Zero-point vibrational energy (Hartree): 0.090389
Internal energy at 0 K (Hartree): -448.886648
Internal energy at 298.15 K (Hartree): -448.879332
Enthalpy at 298.15 K (Hartree): -448.878387
Free energy at 298.15 K (Hartree): -448.919072
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1316.793123505
Atomization energy at 298.15 K (kcal/mol): -1323.755963369
Atomization enthalpy at 298.15 K (kcal/mol): -1330.866267848
Atomization free energy at 298.15 K (kcal/mol): -1226.7650347841