Molecule SMILES: CC(O)CC(C)C#C
Rotational constants A, B, C (GHz): 2.89227, 1.21633, 1.05545
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1234.9121
Zero-point vibrational energy (Hartree): 0.17376
Internal energy at 0 K (Hartree): -348.979657
Internal energy at 298.15 K (Hartree): -348.969612
Enthalpy at 298.15 K (Hartree): -348.968668
Free energy at 298.15 K (Hartree): -349.014385
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1872.736604582
Atomization energy at 298.15 K (kcal/mol): -1884.20872412
Atomization enthalpy at 298.15 K (kcal/mol): -1895.471255652
Atomization free energy at 298.15 K (kcal/mol): -1741.02999559