Molecule SMILES: CCCC(CCC)C#C
Rotational constants A, B, C (GHz): 2.6943, 0.71265, 0.59133
Dipole moment mu (Debye): 0.4798
Isotropic polarizability alpha (Bohr^3): 95.99
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 2013.3414
Zero-point vibrational energy (Hartree): 0.226125
Internal energy at 0 K (Hartree): -352.340918
Internal energy at 298.15 K (Hartree): -352.329227
Enthalpy at 298.15 K (Hartree): -352.328283
Free energy at 298.15 K (Hartree): -352.378388
Heat capacity at 298.15 K (cal/mol K): 42.097
Atomization energy at 0 K (kcal/mol): -2331.573695418
Atomization energy at 298.15 K (kcal/mol): -2346.4569538801
Atomization enthalpy at 298.15 K (kcal/mol): -2360.683837928
Atomization free energy at 298.15 K (kcal/mol): -2165.974697827