Molecule SMILES: CC1CC2=C(N1)N=NN2
Rotational constants A, B, C (GHz): 3.89362, 1.35514, 1.1409
Dipole moment mu (Debye): 5.0497
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1075.0643
Zero-point vibrational energy (Hartree): 0.139611
Internal energy at 0 K (Hartree): -414.178674
Internal energy at 298.15 K (Hartree): -414.171357
Enthalpy at 298.15 K (Hartree): -414.170413
Free energy at 298.15 K (Hartree): -414.21053
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1636.032679674
Atomization energy at 298.15 K (kcal/mol): -1646.5497305141
Atomization enthalpy at 298.15 K (kcal/mol): -1656.032646522
Atomization free energy at 298.15 K (kcal/mol): -1519.1622659691