Molecule SMILES: c1c(nn[nH]1)NC=N
Rotational constants A, B, C (GHz): 6.0486, 1.48008, 1.18911
Dipole moment mu (Debye): 2.4804
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 928.1903
Zero-point vibrational energy (Hartree): 0.098744
Internal energy at 0 K (Hartree): -390.963176
Internal energy at 298.15 K (Hartree): -390.956532
Enthalpy at 298.15 K (Hartree): -390.955588
Free energy at 298.15 K (Hartree): -390.994266
Heat capacity at 298.15 K (cal/mol K): 24.402
Atomization energy at 0 K (kcal/mol): -1256.39224471
Atomization energy at 298.15 K (kcal/mol): -1263.776143113
Atomization enthalpy at 298.15 K (kcal/mol): -1270.88770261
Atomization free energy at 298.15 K (kcal/mol): -1167.916613255