Molecule SMILES: c1cnc(nc1)NC=N
Rotational constants A, B, C (GHz): 5.42872, 1.00038, 0.84472
Dipole moment mu (Debye): 2.9814
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1293.244
Zero-point vibrational energy (Hartree): 0.116489
Internal energy at 0 K (Hartree): -413.05879
Internal energy at 298.15 K (Hartree): -413.05149
Enthalpy at 298.15 K (Hartree): -413.050546
Free energy at 298.15 K (Hartree): -413.090983
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1561.147010632
Atomization energy at 298.15 K (kcal/mol): -1569.897623637
Atomization enthalpy at 298.15 K (kcal/mol): -1578.194547635
Atomization free energy at 298.15 K (kcal/mol): -1457.859029232