Molecule SMILES: CCC(C)(CO)C#C
Rotational constants A, B, C (GHz): 2.27656, 1.72413, 1.37471
Dipole moment mu (Debye): 1.2513
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1042.6573
Zero-point vibrational energy (Hartree): 0.173713
Internal energy at 0 K (Hartree): -348.97296
Internal energy at 298.15 K (Hartree): -348.962824
Enthalpy at 298.15 K (Hartree): -348.961879
Free energy at 298.15 K (Hartree): -349.007295
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1868.5341768091
Atomization energy at 298.15 K (kcal/mol): -1879.9491930281
Atomization enthalpy at 298.15 K (kcal/mol): -1891.211097051
Atomization free energy at 298.15 K (kcal/mol): -1736.5809567801