Molecule SMILES: CC(OC(=O)C#C)C=O
Rotational constants A, B, C (GHz): 3.77625, 0.84477, 0.76787
Dipole moment mu (Debye): 2.3206
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1449.4295
Zero-point vibrational energy (Hartree): 0.107899
Internal energy at 0 K (Hartree): -457.761854
Internal energy at 298.15 K (Hartree): -457.75215
Enthalpy at 298.15 K (Hartree): -457.751206
Free energy at 298.15 K (Hartree): -457.797732
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1559.8913651231
Atomization energy at 298.15 K (kcal/mol): -1567.134074001
Atomization enthalpy at 298.15 K (kcal/mol): -1575.430997999
Atomization free energy at 298.15 K (kcal/mol): -1459.380111048