Molecule SMILES: C1CC(=CCC=C1)C#N
Rotational constants A, B, C (GHz): 3.2589, 1.17232, 0.89772
Dipole moment mu (Debye): 4.5337
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1270.5633
Zero-point vibrational energy (Hartree): 0.14955
Internal energy at 0 K (Hartree): -364.842747
Internal energy at 298.15 K (Hartree): -364.83451
Enthalpy at 298.15 K (Hartree): -364.833566
Free energy at 298.15 K (Hartree): -364.876443
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1871.390597777
Atomization energy at 298.15 K (kcal/mol): -1882.2207756081
Atomization enthalpy at 298.15 K (kcal/mol): -1892.296687621
Atomization free energy at 298.15 K (kcal/mol): -1749.913640503