Molecule SMILES: OCC(CCC=O)C#C
Rotational constants A, B, C (GHz): 2.13588, 0.8587, 0.63928
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1696.2616
Zero-point vibrational energy (Hartree): 0.155197
Internal energy at 0 K (Hartree): -422.995711
Internal energy at 298.15 K (Hartree): -422.984973
Enthalpy at 298.15 K (Hartree): -422.984029
Free energy at 298.15 K (Hartree): -423.032904
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -1842.629350271
Atomization energy at 298.15 K (kcal/mol): -1852.7780533281
Atomization enthalpy at 298.15 K (kcal/mol): -1863.446961346
Atomization free energy at 298.15 K (kcal/mol): -1716.457370659