Molecule SMILES: c1c(n[nH]n1)NC=N
Rotational constants A, B, C (GHz): 6.00177, 1.48313, 1.18925
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 928.6425
Zero-point vibrational energy (Hartree): 0.099249
Internal energy at 0 K (Hartree): -390.966483
Internal energy at 298.15 K (Hartree): -390.959784
Enthalpy at 298.15 K (Hartree): -390.958839
Free energy at 298.15 K (Hartree): -390.997704
Heat capacity at 298.15 K (cal/mol K): 24.321
Atomization energy at 0 K (kcal/mol): -1258.467416973
Atomization energy at 298.15 K (kcal/mol): -1265.816802381
Atomization enthalpy at 298.15 K (kcal/mol): -1272.927734369
Atomization free energy at 298.15 K (kcal/mol): -1170.073989197