Molecule SMILES: N=C1C=CC=NNC1=O
Rotational constants A, B, C (GHz): 2.67462, 1.76344, 1.06275
Dipole moment mu (Debye): 2.967
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1038.1062
Zero-point vibrational energy (Hartree): 0.104261
Internal energy at 0 K (Hartree): -432.882072
Internal energy at 298.15 K (Hartree): -432.875013
Enthalpy at 298.15 K (Hartree): -432.874069
Free energy at 298.15 K (Hartree): -432.914071
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1462.525813665
Atomization energy at 298.15 K (kcal/mol): -1470.5391035951
Atomization enthalpy at 298.15 K (kcal/mol): -1478.243031588
Atomization free energy at 298.15 K (kcal/mol): -1365.853659652