Molecule SMILES: CC(C#C)(C#C)OC=O
Rotational constants A, B, C (GHz): 2.16398, 1.25985, 1.02772
Dipole moment mu (Debye): 4.152
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1210.7269
Zero-point vibrational energy (Hartree): 0.106973
Internal energy at 0 K (Hartree): -420.564288
Internal energy at 298.15 K (Hartree): -420.554476
Enthalpy at 298.15 K (Hartree): -420.553532
Free energy at 298.15 K (Hartree): -420.59893
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -1572.592774792
Atomization energy at 298.15 K (kcal/mol): -1579.768340207
Atomization enthalpy at 298.15 K (kcal/mol): -1588.065264205
Atomization free energy at 298.15 K (kcal/mol): -1471.5619432651