Molecule SMILES: CC(=O)C#CC(O)C=O
Rotational constants A, B, C (GHz): 3.75488, 0.6643, 0.61163
Dipole moment mu (Debye): 4.2193
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1773.4243
Zero-point vibrational energy (Hartree): 0.107967
Internal energy at 0 K (Hartree): -457.749481
Internal energy at 298.15 K (Hartree): -457.739445
Enthalpy at 298.15 K (Hartree): -457.738501
Free energy at 298.15 K (Hartree): -457.786743
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1552.1271962661
Atomization energy at 298.15 K (kcal/mol): -1559.1615721561
Atomization enthalpy at 298.15 K (kcal/mol): -1567.458496154
Atomization free energy at 298.15 K (kcal/mol): -1452.4844146471