Molecule SMILES: OC(CCC#C)C=O
Rotational constants A, B, C (GHz): 6.22967, 0.84562, 0.78711
Dipole moment mu (Debye): 1.865
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1384.0446
Zero-point vibrational energy (Hartree): 0.127178
Internal energy at 0 K (Hartree): -383.715241
Internal energy at 298.15 K (Hartree): -383.706285
Enthalpy at 298.15 K (Hartree): -383.705341
Free energy at 298.15 K (Hartree): -383.749382
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1570.822571903
Atomization energy at 298.15 K (kcal/mol): -1579.423210257
Atomization enthalpy at 298.15 K (kcal/mol): -1588.313757769
Atomization free energy at 298.15 K (kcal/mol): -1465.233515