Molecule SMILES: c1c(nncn1)NC=N
Rotational constants A, B, C (GHz): 4.55459, 1.16045, 0.92482
Dipole moment mu (Debye): 5.177
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1176.9787
Zero-point vibrational energy (Hartree): 0.10296
Internal energy at 0 K (Hartree): -429.047965
Internal energy at 298.15 K (Hartree): -429.040438
Enthalpy at 298.15 K (Hartree): -429.039493
Free energy at 298.15 K (Hartree): -429.081197
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1405.750054363
Atomization energy at 298.15 K (kcal/mol): -1413.469042572
Atomization enthalpy at 298.15 K (kcal/mol): -1421.172343056
Atomization free energy at 298.15 K (kcal/mol): -1309.491428781