Molecule SMILES: c1c(con1)NC=N
Rotational constants A, B, C (GHz): 5.90298, 1.44842, 1.16304
Dipole moment mu (Debye): 4.9379
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 944.8917
Zero-point vibrational energy (Hartree): 0.097442
Internal energy at 0 K (Hartree): -394.768942
Internal energy at 298.15 K (Hartree): -394.762214
Enthalpy at 298.15 K (Hartree): -394.761269
Free energy at 298.15 K (Hartree): -394.800175
Heat capacity at 298.15 K (cal/mol K): 24.584
Atomization energy at 0 K (kcal/mol): -1295.383771443
Atomization energy at 298.15 K (kcal/mol): -1302.715586599
Atomization enthalpy at 298.15 K (kcal/mol): -1309.826518587
Atomization free energy at 298.15 K (kcal/mol): -1207.358063941