Molecule SMILES: CC(CO)C(O)CC#C
Rotational constants A, B, C (GHz): 3.88563, 0.72752, 0.70197
Dipole moment mu (Debye): 0.8584
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1666.613
Zero-point vibrational energy (Hartree): 0.178474
Internal energy at 0 K (Hartree): -424.185049
Internal energy at 298.15 K (Hartree): -424.173746
Enthalpy at 298.15 K (Hartree): -424.172802
Free energy at 298.15 K (Hartree): -424.221749
Heat capacity at 298.15 K (cal/mol K): 40.425
Atomization energy at 0 K (kcal/mol): -1961.098029399
Atomization energy at 298.15 K (kcal/mol): -1972.669295359
Atomization enthalpy at 298.15 K (kcal/mol): -1984.524195387
Atomization free energy at 298.15 K (kcal/mol): -1821.245726078