Molecule SMILES: CC1CC(C)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.66633, 1.18997, 0.88439
Dipole moment mu (Debye): 4.5197
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1348.5824
Zero-point vibrational energy (Hartree): 0.171331
Internal energy at 0 K (Hartree): -366.059432
Internal energy at 298.15 K (Hartree): -366.050297
Enthalpy at 298.15 K (Hartree): -366.049353
Free energy at 298.15 K (Hartree): -366.093312
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -2007.0197655281
Atomization energy at 298.15 K (kcal/mol): -2019.0635457651
Atomization enthalpy at 298.15 K (kcal/mol): -2030.325449788
Atomization free energy at 298.15 K (kcal/mol): -1872.2873081381