Molecule SMILES: CC1CCC2=NNC=C12
Rotational constants A, B, C (GHz): 2.92473, 1.56851, 1.07225
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1127.025
Zero-point vibrational energy (Hartree): 0.163043
Internal energy at 0 K (Hartree): -382.107416
Internal energy at 298.15 K (Hartree): -382.099787
Enthalpy at 298.15 K (Hartree): -382.098842
Free energy at 298.15 K (Hartree): -382.139381
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1888.52598604
Atomization energy at 298.15 K (kcal/mol): -1900.625614578
Atomization enthalpy at 298.15 K (kcal/mol): -1911.293895087
Atomization free energy at 298.15 K (kcal/mol): -1758.9692228821