Molecule SMILES: CC1CC(C)=C(C1)C#N
Rotational constants A, B, C (GHz): 2.74878, 1.16231, 0.84694
Dipole moment mu (Debye): 4.6698
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1381.4805
Zero-point vibrational energy (Hartree): 0.171019
Internal energy at 0 K (Hartree): -366.067193
Internal energy at 298.15 K (Hartree): -366.057891
Enthalpy at 298.15 K (Hartree): -366.056947
Free energy at 298.15 K (Hartree): -366.101254
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -2011.889862877
Atomization energy at 298.15 K (kcal/mol): -2023.8288491111
Atomization enthalpy at 298.15 K (kcal/mol): -2035.090753134
Atomization free energy at 298.15 K (kcal/mol): -1877.2709846161