Molecule SMILES: C1NC1C1=CN=NN=N1
Rotational constants A, B, C (GHz): 4.70896, 1.16591, 1.00186
Dipole moment mu (Debye): 5.9311
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1125.0243
Zero-point vibrational energy (Hartree): 0.101589
Internal energy at 0 K (Hartree): -428.96094
Internal energy at 298.15 K (Hartree): -428.953762
Enthalpy at 298.15 K (Hartree): -428.952818
Free energy at 298.15 K (Hartree): -428.993273
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1351.141083638
Atomization energy at 298.15 K (kcal/mol): -1359.079072488
Atomization enthalpy at 298.15 K (kcal/mol): -1366.783000481
Atomization free energy at 298.15 K (kcal/mol): -1254.318327465