Molecule SMILES: C1C2NC3=NC=NN3C12
Rotational constants A, B, C (GHz): 4.07839, 1.72528, 1.34185
Dipole moment mu (Debye): 4.1382
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 905.4476
Zero-point vibrational energy (Hartree): 0.117409
Internal energy at 0 K (Hartree): -412.987606
Internal energy at 298.15 K (Hartree): -412.981483
Enthalpy at 298.15 K (Hartree): -412.980539
Free energy at 298.15 K (Hartree): -413.018048
Heat capacity at 298.15 K (cal/mol K): 24.697
Atomization energy at 0 K (kcal/mol): -1516.478409976
Atomization energy at 298.15 K (kcal/mol): -1525.9676010741
Atomization enthalpy at 298.15 K (kcal/mol): -1534.264525072
Atomization free energy at 298.15 K (kcal/mol): -1412.091660317