Molecule SMILES: Cc1conc1NC=N
Rotational constants A, B, C (GHz): 3.02324, 1.27868, 0.90368
Dipole moment mu (Debye): 5.5062
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1238.4355
Zero-point vibrational energy (Hartree): 0.124619
Internal energy at 0 K (Hartree): -434.060429
Internal energy at 298.15 K (Hartree): -434.05185
Enthalpy at 298.15 K (Hartree): -434.050906
Free energy at 298.15 K (Hartree): -434.094341
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1574.103816464
Atomization energy at 298.15 K (kcal/mol): -1582.940398202
Atomization enthalpy at 298.15 K (kcal/mol): -1591.830318205
Atomization free energy at 298.15 K (kcal/mol): -1465.261125396