Molecule SMILES: c1cncnc1NC=N
Rotational constants A, B, C (GHz): 5.55213, 0.971, 0.82646
Dipole moment mu (Debye): 1.0538
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1309.2935
Zero-point vibrational energy (Hartree): 0.116521
Internal energy at 0 K (Hartree): -413.055289
Internal energy at 298.15 K (Hartree): -413.04795
Enthalpy at 298.15 K (Hartree): -413.047006
Free energy at 298.15 K (Hartree): -413.087539
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1558.950101623
Atomization energy at 298.15 K (kcal/mol): -1567.676241777
Atomization enthalpy at 298.15 K (kcal/mol): -1575.973165775
Atomization free energy at 298.15 K (kcal/mol): -1455.697888236