Molecule SMILES: CCCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.08032, 0.78797, 0.66106
Dipole moment mu (Debye): 4.2121
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1712.65
Zero-point vibrational energy (Hartree): 0.168569
Internal energy at 0 K (Hartree): -366.003841
Internal energy at 298.15 K (Hartree): -365.993297
Enthalpy at 298.15 K (Hartree): -365.992353
Free energy at 298.15 K (Hartree): -366.040121
Heat capacity at 298.15 K (cal/mol K): 37.357
Atomization energy at 0 K (kcal/mol): -1972.1359127091
Atomization energy at 298.15 K (kcal/mol): -1983.2955327651
Atomization enthalpy at 298.15 K (kcal/mol): -1994.557436788
Atomization free energy at 298.15 K (kcal/mol): -1838.9094769191