Molecule SMILES: CCOC(CC#C)C=O
Rotational constants A, B, C (GHz): 1.5907, 1.28831, 0.74409
Dipole moment mu (Debye): 2.5335
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1517.2488
Zero-point vibrational energy (Hartree): 0.154299
Internal energy at 0 K (Hartree): -422.992826
Internal energy at 298.15 K (Hartree): -422.982147
Enthalpy at 298.15 K (Hartree): -422.981203
Free energy at 298.15 K (Hartree): -423.029862
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -1840.8189868061
Atomization energy at 298.15 K (kcal/mol): -1851.0047128941
Atomization enthalpy at 298.15 K (kcal/mol): -1861.673620912
Atomization free energy at 298.15 K (kcal/mol): -1714.5484882811