Molecule SMILES: CN1CCC=CC1C#N
Rotational constants A, B, C (GHz): 2.52881, 1.49052, 1.01445
Dipole moment mu (Debye): 4.381
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1182.4897
Zero-point vibrational energy (Hartree): 0.16056
Internal energy at 0 K (Hartree): -382.082023
Internal energy at 298.15 K (Hartree): -382.073554
Enthalpy at 298.15 K (Hartree): -382.07261
Free energy at 298.15 K (Hartree): -382.115079
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1872.591650003
Atomization energy at 298.15 K (kcal/mol): -1884.1641709811
Atomization enthalpy at 298.15 K (kcal/mol): -1894.833078999
Atomization free energy at 298.15 K (kcal/mol): -1743.719499164