Molecule SMILES: CC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 4.79633, 1.83083, 1.43156
Dipole moment mu (Debye): 4.2829
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 870.783
Zero-point vibrational energy (Hartree): 0.13315
Internal energy at 0 K (Hartree): -342.792718
Internal energy at 298.15 K (Hartree): -342.786031
Enthalpy at 298.15 K (Hartree): -342.785087
Free energy at 298.15 K (Hartree): -342.823667
Heat capacity at 298.15 K (cal/mol K): 25.375
Atomization energy at 0 K (kcal/mol): -1595.24082962
Atomization energy at 298.15 K (kcal/mol): -1605.265285895
Atomization enthalpy at 298.15 K (kcal/mol): -1614.155833407
Atomization free energy at 298.15 K (kcal/mol): -1487.5445974951