Molecule SMILES: CC1=CCCC(C1)C#N
Rotational constants A, B, C (GHz): 2.84132, 1.14128, 0.84761
Dipole moment mu (Debye): 4.1259
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1364.7253
Zero-point vibrational energy (Hartree): 0.17238
Internal energy at 0 K (Hartree): -366.060409
Internal energy at 298.15 K (Hartree): -366.051655
Enthalpy at 298.15 K (Hartree): -366.050711
Free energy at 298.15 K (Hartree): -366.093781
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -2007.6328418211
Atomization energy at 298.15 K (kcal/mol): -2019.9157029871
Atomization enthalpy at 298.15 K (kcal/mol): -2031.17760701
Atomization free energy at 298.15 K (kcal/mol): -1872.5816098591