Molecule SMILES: CC1CC2CN2C1C#N
Rotational constants A, B, C (GHz): 2.49218, 1.62501, 1.21838
Dipole moment mu (Debye): 4.4798
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1069.8653
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -382.066799
Internal energy at 298.15 K (Hartree): -382.058567
Enthalpy at 298.15 K (Hartree): -382.057623
Free energy at 298.15 K (Hartree): -382.099557
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1863.038452987
Atomization energy at 298.15 K (kcal/mol): -1874.759693598
Atomization enthalpy at 298.15 K (kcal/mol): -1885.428601616
Atomization free energy at 298.15 K (kcal/mol): -1733.9793044661