Molecule SMILES: CC1=CCC(OC1)C#N
Rotational constants A, B, C (GHz): 4.70024, 0.98036, 0.83951
Dipole moment mu (Debye): 5.027
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1350.9689
Zero-point vibrational energy (Hartree): 0.147831
Internal energy at 0 K (Hartree): -401.971218
Internal energy at 298.15 K (Hartree): -401.962643
Enthalpy at 298.15 K (Hartree): -401.961699
Free energy at 298.15 K (Hartree): -402.004461
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1815.3314537531
Atomization energy at 298.15 K (kcal/mol): -1825.9489060331
Atomization enthalpy at 298.15 K (kcal/mol): -1836.024818046
Atomization free energy at 298.15 K (kcal/mol): -1693.3142112301