Molecule SMILES: C1CC1C#CCCC#N
Rotational constants A, B, C (GHz): 8.26066, 0.48143, 0.47095
Dipole moment mu (Debye): 4.5437
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 2258.402
Zero-point vibrational energy (Hartree): 0.14694
Internal energy at 0 K (Hartree): -364.792402
Internal energy at 298.15 K (Hartree): -364.782731
Enthalpy at 298.15 K (Hartree): -364.781787
Free energy at 298.15 K (Hartree): -364.829787
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -1839.798657172
Atomization energy at 298.15 K (kcal/mol): -1849.7289870971
Atomization enthalpy at 298.15 K (kcal/mol): -1859.80489911
Atomization free energy at 298.15 K (kcal/mol): -1720.636580599