Molecule SMILES: OC1CCCC(=C1)C#N
Rotational constants A, B, C (GHz): 2.82025, 1.15967, 0.86099
Dipole moment mu (Debye): 3.8953
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1307.7609
Zero-point vibrational energy (Hartree): 0.149015
Internal energy at 0 K (Hartree): -401.983878
Internal energy at 298.15 K (Hartree): -401.97541
Enthalpy at 298.15 K (Hartree): -401.974466
Free energy at 298.15 K (Hartree): -402.017057
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1823.2757176931
Atomization energy at 298.15 K (kcal/mol): -1833.960313436
Atomization enthalpy at 298.15 K (kcal/mol): -1844.036225449
Atomization free energy at 298.15 K (kcal/mol): -1701.2183145941