Molecule SMILES: C1CC=C(CC=C1)C#N
Rotational constants A, B, C (GHz): 3.31222, 1.1794, 0.91594
Dipole moment mu (Debye): 4.6795
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1254.6307
Zero-point vibrational energy (Hartree): 0.149543
Internal energy at 0 K (Hartree): -364.841748
Internal energy at 298.15 K (Hartree): -364.833596
Enthalpy at 298.15 K (Hartree): -364.832652
Free energy at 298.15 K (Hartree): -364.874833
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1870.763716286
Atomization energy at 298.15 K (kcal/mol): -1881.6472323821
Atomization enthalpy at 298.15 K (kcal/mol): -1891.723144395
Atomization free energy at 298.15 K (kcal/mol): -1748.903351013