Molecule SMILES: CC1C2CN1C2CC#N
Rotational constants A, B, C (GHz): 4.05036, 0.93292, 0.88419
Dipole moment mu (Debye): 3.4671
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1365.6871
Zero-point vibrational energy (Hartree): 0.160151
Internal energy at 0 K (Hartree): -382.003107
Internal energy at 298.15 K (Hartree): -381.994691
Enthalpy at 298.15 K (Hartree): -381.993746
Free energy at 298.15 K (Hartree): -382.036829
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1823.071149759
Atomization energy at 298.15 K (kcal/mol): -1834.6769287141
Atomization enthalpy at 298.15 K (kcal/mol): -1845.345209223
Atomization free energy at 298.15 K (kcal/mol): -1694.616919914