Molecule SMILES: CN1CC1C1CC1C#N
Rotational constants A, B, C (GHz): 2.60256, 1.22023, 1.01139
Dipole moment mu (Debye): 3.7829
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1240.3729
Zero-point vibrational energy (Hartree): 0.159206
Internal energy at 0 K (Hartree): -382.03408
Internal energy at 298.15 K (Hartree): -382.025164
Enthalpy at 298.15 K (Hartree): -382.02422
Free energy at 298.15 K (Hartree): -382.068556
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1842.5069860161
Atomization energy at 298.15 K (kcal/mol): -1853.7990104711
Atomization enthalpy at 298.15 K (kcal/mol): -1864.467918489
Atomization free energy at 298.15 K (kcal/mol): -1714.525897957