Molecule SMILES: OC1C=CC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.31254, 1.61489, 1.13582
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1009.0207
Zero-point vibrational energy (Hartree): 0.115825
Internal energy at 0 K (Hartree): -416.832459
Internal energy at 298.15 K (Hartree): -416.825529
Enthalpy at 298.15 K (Hartree): -416.824585
Free energy at 298.15 K (Hartree): -416.863779
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1579.997380992
Atomization energy at 298.15 K (kcal/mol): -1588.9807998361
Atomization enthalpy at 298.15 K (kcal/mol): -1597.277723834
Atomization free energy at 298.15 K (kcal/mol): -1476.5217744011