Molecule SMILES: OC(CC(O)C#C)C=O
Rotational constants A, B, C (GHz): 3.88313, 0.80807, 0.70563
Dipole moment mu (Debye): 2.9744
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1530.812
Zero-point vibrational energy (Hartree): 0.132261
Internal energy at 0 K (Hartree): -458.927429
Internal energy at 298.15 K (Hartree): -458.917773
Enthalpy at 298.15 K (Hartree): -458.916829
Free energy at 298.15 K (Hartree): -458.962413
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1663.4485478841
Atomization energy at 298.15 K (kcal/mol): -1672.498482682
Atomization enthalpy at 298.15 K (kcal/mol): -1681.98139869
Atomization free energy at 298.15 K (kcal/mol): -1549.005338991