Molecule SMILES: OC1(CCCC=C1)C#N
Rotational constants A, B, C (GHz): 2.47816, 1.35558, 1.275
Dipole moment mu (Debye): 3.5458
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1101.689
Zero-point vibrational energy (Hartree): 0.148363
Internal energy at 0 K (Hartree): -401.976472
Internal energy at 298.15 K (Hartree): -401.968035
Enthalpy at 298.15 K (Hartree): -401.967091
Free energy at 298.15 K (Hartree): -402.009336
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1818.6283860391
Atomization energy at 298.15 K (kcal/mol): -1829.332434561
Atomization enthalpy at 298.15 K (kcal/mol): -1839.408346574
Atomization free energy at 298.15 K (kcal/mol): -1696.373317605