Molecule SMILES: CC1(CCC(=C1)C#N)C
Rotational constants A, B, C (GHz): 3.36573, 1.00645, 0.94027
Dipole moment mu (Debye): 4.6362
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1340.8829
Zero-point vibrational energy (Hartree): 0.170987
Internal energy at 0 K (Hartree): -366.058531
Internal energy at 298.15 K (Hartree): -366.0494
Enthalpy at 298.15 K (Hartree): -366.048456
Free energy at 298.15 K (Hartree): -366.092176
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -2006.4543799191
Atomization energy at 298.15 K (kcal/mol): -2018.5006701921
Atomization enthalpy at 298.15 K (kcal/mol): -2029.762574215
Atomization free energy at 298.15 K (kcal/mol): -1871.5744579141