Molecule SMILES: CC1C=CCCC1C#N
Rotational constants A, B, C (GHz): 1.98176, 1.7419, 1.24037
Dipole moment mu (Debye): 3.8377
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1116.1152
Zero-point vibrational energy (Hartree): 0.172662
Internal energy at 0 K (Hartree): -366.053706
Internal energy at 298.15 K (Hartree): -366.045139
Enthalpy at 298.15 K (Hartree): -366.044195
Free energy at 298.15 K (Hartree): -366.086713
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -2003.426648994
Atomization energy at 298.15 K (kcal/mol): -2015.8268543431
Atomization enthalpy at 298.15 K (kcal/mol): -2027.088758366
Atomization free energy at 298.15 K (kcal/mol): -1868.146376247