Molecule SMILES: N=C1N=CC=NN1C=O
Rotational constants A, B, C (GHz): 2.90249, 1.68344, 1.0729
Dipole moment mu (Debye): 3.9311
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1018.8058
Zero-point vibrational energy (Hartree): 0.090611
Internal energy at 0 K (Hartree): -448.938032
Internal energy at 298.15 K (Hartree): -448.930849
Enthalpy at 298.15 K (Hartree): -448.929905
Free energy at 298.15 K (Hartree): -448.970419
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1349.037045961
Atomization energy at 298.15 K (kcal/mol): -1356.083344522
Atomization enthalpy at 298.15 K (kcal/mol): -1363.19427651
Atomization free energy at 298.15 K (kcal/mol): -1258.985739407