Molecule SMILES: OCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.39835, 1.26134, 0.97817
Dipole moment mu (Debye): 2.8118
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1153.7451
Zero-point vibrational energy (Hartree): 0.126646
Internal energy at 0 K (Hartree): -383.705212
Internal energy at 298.15 K (Hartree): -383.695803
Enthalpy at 298.15 K (Hartree): -383.694859
Free energy at 298.15 K (Hartree): -383.740221
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1564.5292841421
Atomization energy at 298.15 K (kcal/mol): -1572.8456609191
Atomization enthalpy at 298.15 K (kcal/mol): -1581.736208431
Atomization free energy at 298.15 K (kcal/mol): -1459.4849050511