Molecule SMILES: CN=C1C=C(C)NN=N1
Rotational constants A, B, C (GHz): 3.8917, 1.13567, 0.8888
Dipole moment mu (Debye): 4.9263
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1300.1104
Zero-point vibrational energy (Hartree): 0.135461
Internal energy at 0 K (Hartree): -414.167366
Internal energy at 298.15 K (Hartree): -414.158389
Enthalpy at 298.15 K (Hartree): -414.157444
Free energy at 298.15 K (Hartree): -414.201643
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1628.9368079021
Atomization energy at 298.15 K (kcal/mol): -1638.4121938021
Atomization enthalpy at 298.15 K (kcal/mol): -1647.894482301
Atomization free energy at 298.15 K (kcal/mol): -1513.585593486