Molecule SMILES: CC1CC1N1N=NN=N1
Rotational constants A, B, C (GHz): 3.78448, 1.19806, 1.14784
Dipole moment mu (Debye): 5.1598
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1107.1637
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -430.183354
Internal energy at 298.15 K (Hartree): -430.175657
Enthalpy at 298.15 K (Hartree): -430.174713
Free energy at 298.15 K (Hartree): -430.216555
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1490.36525045
Atomization energy at 298.15 K (kcal/mol): -1499.754667617
Atomization enthalpy at 298.15 K (kcal/mol): -1508.64458762
Atomization free energy at 298.15 K (kcal/mol): -1380.7162103171