Molecule SMILES: N=C1CN2N=NC=C2N1
Rotational constants A, B, C (GHz): 5.20338, 1.33615, 1.07033
Dipole moment mu (Debye): 4.5959
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1032.1736
Zero-point vibrational energy (Hartree): 0.104068
Internal energy at 0 K (Hartree): -429.04906
Internal energy at 298.15 K (Hartree): -429.042043
Enthalpy at 298.15 K (Hartree): -429.041099
Free energy at 298.15 K (Hartree): -429.081758
Heat capacity at 298.15 K (cal/mol K): 25.909
Atomization energy at 0 K (kcal/mol): -1406.437176718
Atomization energy at 298.15 K (kcal/mol): -1414.476194517
Atomization enthalpy at 298.15 K (kcal/mol): -1422.18012251
Atomization free energy at 298.15 K (kcal/mol): -1309.84346133