Molecule SMILES: CC(C)(C)CC(O)C#C
Rotational constants A, B, C (GHz): 2.79545, 0.91512, 0.83158
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1522.9902
Zero-point vibrational energy (Hartree): 0.201513
Internal energy at 0 K (Hartree): -388.261501
Internal energy at 298.15 K (Hartree): -388.250244
Enthalpy at 298.15 K (Hartree): -388.249299
Free energy at 298.15 K (Hartree): -388.297565
Heat capacity at 298.15 K (cal/mol K): 42.312
Atomization energy at 0 K (kcal/mol): -2145.4055803161
Atomization energy at 298.15 K (kcal/mol): -2158.7834446871
Atomization enthalpy at 298.15 K (kcal/mol): -2171.823709216
Atomization free energy at 298.15 K (kcal/mol): -1992.0392431711