Molecule SMILES: CC1CCC=C(C1)C#N
Rotational constants A, B, C (GHz): 2.87807, 1.12614, 0.84088
Dipole moment mu (Debye): 4.7447
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1374.9632
Zero-point vibrational energy (Hartree): 0.172529
Internal energy at 0 K (Hartree): -366.063341
Internal energy at 298.15 K (Hartree): -366.05466
Enthalpy at 298.15 K (Hartree): -366.053716
Free energy at 298.15 K (Hartree): -366.0966
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -2009.472698209
Atomization energy at 298.15 K (kcal/mol): -2021.8013675321
Atomization enthalpy at 298.15 K (kcal/mol): -2033.063271555
Atomization free energy at 298.15 K (kcal/mol): -1874.3505577301