Molecule SMILES: CC1=C(C)CC(C1)C#N
Rotational constants A, B, C (GHz): 3.13944, 1.04396, 0.8219
Dipole moment mu (Debye): 4.508
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1413.675
Zero-point vibrational energy (Hartree): 0.170703
Internal energy at 0 K (Hartree): -366.062405
Internal energy at 298.15 K (Hartree): -366.052952
Enthalpy at 298.15 K (Hartree): -366.052008
Free energy at 298.15 K (Hartree): -366.096768
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -2008.8853497851
Atomization energy at 298.15 K (kcal/mol): -2020.7295821601
Atomization enthalpy at 298.15 K (kcal/mol): -2031.991486183
Atomization free energy at 298.15 K (kcal/mol): -1874.4559792421