Molecule SMILES: c1cnc(cn1)NC=N
Rotational constants A, B, C (GHz): 5.47992, 0.97473, 0.82754
Dipole moment mu (Debye): 1.1575
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1310.27
Zero-point vibrational energy (Hartree): 0.116017
Internal energy at 0 K (Hartree): -413.045102
Internal energy at 298.15 K (Hartree): -413.037709
Enthalpy at 298.15 K (Hartree): -413.036765
Free energy at 298.15 K (Hartree): -413.077452
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1552.55766744
Atomization energy at 298.15 K (kcal/mol): -1561.249922108
Atomization enthalpy at 298.15 K (kcal/mol): -1569.546846106
Atomization free energy at 298.15 K (kcal/mol): -1449.368204953