Molecule SMILES: CC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 5.41564, 1.22097, 1.03507
Dipole moment mu (Debye): 4.627
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1120.5516
Zero-point vibrational energy (Hartree): 0.143383
Internal energy at 0 K (Hartree): -326.768661
Internal energy at 298.15 K (Hartree): -326.760988
Enthalpy at 298.15 K (Hartree): -326.760044
Free energy at 298.15 K (Hartree): -326.800755
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1728.7490169511
Atomization energy at 298.15 K (kcal/mol): -1739.0439296051
Atomization enthalpy at 298.15 K (kcal/mol): -1748.527473122
Atomization free energy at 298.15 K (kcal/mol): -1615.393908664