Molecule SMILES: C1NC1C1=NC=NN=N1
Rotational constants A, B, C (GHz): 4.7402, 1.20346, 1.02986
Dipole moment mu (Debye): 4.2649
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1105.6267
Zero-point vibrational energy (Hartree): 0.102473
Internal energy at 0 K (Hartree): -428.990018
Internal energy at 298.15 K (Hartree): -428.982931
Enthalpy at 298.15 K (Hartree): -428.981987
Free energy at 298.15 K (Hartree): -429.022259
Heat capacity at 298.15 K (cal/mol K): 25.655
Atomization energy at 0 K (kcal/mol): -1369.38779034
Atomization energy at 298.15 K (kcal/mol): -1377.382882509
Atomization enthalpy at 298.15 K (kcal/mol): -1385.086810502
Atomization free energy at 298.15 K (kcal/mol): -1272.507303339