Molecule SMILES: N=C1C=CNN=N1
Rotational constants A, B, C (GHz): 5.79953, 2.91568, 1.94024
Dipole moment mu (Debye): 5.0574
Isotropic polarizability alpha (Bohr^3): 57.66
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 601.2928
Zero-point vibrational energy (Hartree): 0.080801
Internal energy at 0 K (Hartree): -335.586914
Internal energy at 298.15 K (Hartree): -335.581394
Enthalpy at 298.15 K (Hartree): -335.58045
Free energy at 298.15 K (Hartree): -335.616406
Heat capacity at 298.15 K (cal/mol K): 20.321
Atomization energy at 0 K (kcal/mol): -1073.079295558
Atomization energy at 298.15 K (kcal/mol): -1079.391408589
Atomization enthalpy at 298.15 K (kcal/mol): -1085.317603585
Atomization free energy at 298.15 K (kcal/mol): -999.721610931