Molecule SMILES: N=C1C=NNC=N1
Rotational constants A, B, C (GHz): 5.88367, 2.92093, 1.95191
Dipole moment mu (Debye): 4.3351
Isotropic polarizability alpha (Bohr^3): 56.67
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 597.758
Zero-point vibrational energy (Hartree): 0.081931
Internal energy at 0 K (Hartree): -335.619981
Internal energy at 298.15 K (Hartree): -335.614602
Enthalpy at 298.15 K (Hartree): -335.613658
Free energy at 298.15 K (Hartree): -335.649265
Heat capacity at 298.15 K (cal/mol K): 19.72
Atomization energy at 0 K (kcal/mol): -1093.829135661
Atomization energy at 298.15 K (kcal/mol): -1100.229727461
Atomization enthalpy at 298.15 K (kcal/mol): -1106.155922457
Atomization free energy at 298.15 K (kcal/mol): -1020.340929162