Molecule SMILES: CC1=CC(CC#N)CC1
Rotational constants A, B, C (GHz): 3.24213, 0.94001, 0.76174
Dipole moment mu (Debye): 4.3692
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1500.268
Zero-point vibrational energy (Hartree): 0.171374
Internal energy at 0 K (Hartree): -366.056164
Internal energy at 298.15 K (Hartree): -366.047022
Enthalpy at 298.15 K (Hartree): -366.046078
Free energy at 298.15 K (Hartree): -366.090615
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -2004.9690661161
Atomization energy at 298.15 K (kcal/mol): -2017.0084537901
Atomization enthalpy at 298.15 K (kcal/mol): -2028.270357813
Atomization free energy at 298.15 K (kcal/mol): -1870.5949163651