Molecule SMILES: OCC#CCC(O)C=O
Rotational constants A, B, C (GHz): 6.27556, 0.52286, 0.49937
Dipole moment mu (Debye): 2.2201
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 2099.8327
Zero-point vibrational energy (Hartree): 0.132384
Internal energy at 0 K (Hartree): -458.928618
Internal energy at 298.15 K (Hartree): -458.918235
Enthalpy at 298.15 K (Hartree): -458.917291
Free energy at 298.15 K (Hartree): -458.966366
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1664.194656085
Atomization energy at 298.15 K (kcal/mol): -1672.78839184
Atomization enthalpy at 298.15 K (kcal/mol): -1682.271307848
Atomization free energy at 298.15 K (kcal/mol): -1551.4858820681