Molecule SMILES: CC(C)C(CC#C)C#N
Rotational constants A, B, C (GHz): 2.34405, 1.11083, 0.80134
Dipole moment mu (Debye): 4.0208
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1453.7833
Zero-point vibrational energy (Hartree): 0.168067
Internal energy at 0 K (Hartree): -366.002949
Internal energy at 298.15 K (Hartree): -365.992387
Enthalpy at 298.15 K (Hartree): -365.991443
Free energy at 298.15 K (Hartree): -366.03889
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -1971.5761746811
Atomization energy at 298.15 K (kcal/mol): -1982.7244995751
Atomization enthalpy at 298.15 K (kcal/mol): -1993.986403598
Atomization free energy at 298.15 K (kcal/mol): -1838.1370133401