Molecule SMILES: OCC(O)C#CCC=O
Rotational constants A, B, C (GHz): 5.12315, 0.50874, 0.48786
Dipole moment mu (Debye): 2.4952
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 2157.6553
Zero-point vibrational energy (Hartree): 0.132362
Internal energy at 0 K (Hartree): -458.930171
Internal energy at 298.15 K (Hartree): -458.919755
Enthalpy at 298.15 K (Hartree): -458.918811
Free energy at 298.15 K (Hartree): -458.968233
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1665.1691775621
Atomization energy at 298.15 K (kcal/mol): -1673.74220552
Atomization enthalpy at 298.15 K (kcal/mol): -1683.225121528
Atomization free energy at 298.15 K (kcal/mol): -1552.657441371