Molecule SMILES: CC#CCCC(C)C#N
Rotational constants A, B, C (GHz): 3.92299, 0.56484, 0.51141
Dipole moment mu (Debye): 4.0448
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 2142.6936
Zero-point vibrational energy (Hartree): 0.168528
Internal energy at 0 K (Hartree): -366.015316
Internal energy at 298.15 K (Hartree): -366.004213
Enthalpy at 298.15 K (Hartree): -366.003269
Free energy at 298.15 K (Hartree): -366.054124
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -1979.336578484
Atomization energy at 298.15 K (kcal/mol): -1990.1454210091
Atomization enthalpy at 298.15 K (kcal/mol): -2001.407325032
Atomization free energy at 298.15 K (kcal/mol): -1847.6964854461