Molecule SMILES: CCC(C)(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.66788, 1.08644, 0.94945
Dipole moment mu (Debye): 1.2464
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1376.0407
Zero-point vibrational energy (Hartree): 0.201449
Internal energy at 0 K (Hartree): -388.261771
Internal energy at 298.15 K (Hartree): -388.250359
Enthalpy at 298.15 K (Hartree): -388.249415
Free energy at 298.15 K (Hartree): -388.29758
Heat capacity at 298.15 K (cal/mol K): 42.601
Atomization energy at 0 K (kcal/mol): -2145.5750077461
Atomization energy at 298.15 K (kcal/mol): -2158.8556082221
Atomization enthalpy at 298.15 K (kcal/mol): -2171.89650026
Atomization free energy at 298.15 K (kcal/mol): -1992.0486558061