Molecule SMILES: C1C2NC2C2=C1N=NN2
Rotational constants A, B, C (GHz): 4.07547, 1.58243, 1.24055
Dipole moment mu (Debye): 5.4617
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 952.4541
Zero-point vibrational energy (Hartree): 0.117183
Internal energy at 0 K (Hartree): -412.954803
Internal energy at 298.15 K (Hartree): -412.948661
Enthalpy at 298.15 K (Hartree): -412.947717
Free energy at 298.15 K (Hartree): -412.985245
Heat capacity at 298.15 K (cal/mol K): 24.854
Atomization energy at 0 K (kcal/mol): -1495.8942322491
Atomization energy at 298.15 K (kcal/mol): -1505.3715006761
Atomization enthalpy at 298.15 K (kcal/mol): -1513.668424674
Atomization free energy at 298.15 K (kcal/mol): -1391.5074825901