Molecule SMILES: CC1CCC2=CN=NN12
Rotational constants A, B, C (GHz): 2.89063, 1.73144, 1.14098
Dipole moment mu (Debye): 5.2195
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1060.2951
Zero-point vibrational energy (Hartree): 0.151192
Internal energy at 0 K (Hartree): -398.149405
Internal energy at 298.15 K (Hartree): -398.142031
Enthalpy at 298.15 K (Hartree): -398.141087
Free energy at 298.15 K (Hartree): -398.181317
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1766.2702900971
Atomization energy at 298.15 K (kcal/mol): -1777.640753177
Atomization enthalpy at 298.15 K (kcal/mol): -1787.71666519
Atomization free energy at 298.15 K (kcal/mol): -1643.0576429291