Molecule SMILES: CC1CCC2=C1NN=N2
Rotational constants A, B, C (GHz): 2.93286, 1.59681, 1.08821
Dipole moment mu (Debye): 4.7619
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1099.1005
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -398.140596
Internal energy at 298.15 K (Hartree): -398.133086
Enthalpy at 298.15 K (Hartree): -398.132142
Free energy at 298.15 K (Hartree): -398.172639
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1760.7425633161
Atomization energy at 298.15 K (kcal/mol): -1772.0276851721
Atomization enthalpy at 298.15 K (kcal/mol): -1782.103597185
Atomization free energy at 298.15 K (kcal/mol): -1637.6121198271