Molecule SMILES: CCCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.17188, 0.78879, 0.66651
Dipole moment mu (Debye): 3.8778
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1713.6428
Zero-point vibrational energy (Hartree): 0.16854
Internal energy at 0 K (Hartree): -366.003968
Internal energy at 298.15 K (Hartree): -365.993393
Enthalpy at 298.15 K (Hartree): -365.992448
Free energy at 298.15 K (Hartree): -366.040303
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -1972.215606352
Atomization energy at 298.15 K (kcal/mol): -1983.3557736291
Atomization enthalpy at 298.15 K (kcal/mol): -1994.617050143
Atomization free energy at 298.15 K (kcal/mol): -1839.0236835571