Molecule SMILES: CCCC(C)(C)CC#C
Rotational constants A, B, C (GHz): 3.80611, 0.7329, 0.72076
Dipole moment mu (Debye): 0.6671
Isotropic polarizability alpha (Bohr^3): 95.31
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1738.8573
Zero-point vibrational energy (Hartree): 0.225154
Internal energy at 0 K (Hartree): -352.339531
Internal energy at 298.15 K (Hartree): -352.327921
Enthalpy at 298.15 K (Hartree): -352.326976
Free energy at 298.15 K (Hartree): -352.37598
Heat capacity at 298.15 K (cal/mol K): 43.196
Atomization energy at 0 K (kcal/mol): -2330.7033404351
Atomization energy at 298.15 K (kcal/mol): -2345.6374271261
Atomization enthalpy at 298.15 K (kcal/mol): -2359.863683665
Atomization free energy at 298.15 K (kcal/mol): -2164.4636561551