Molecule SMILES: CC(O)(CC#C)C=O
Rotational constants A, B, C (GHz): 3.63841, 1.36088, 1.25403
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1009.842
Zero-point vibrational energy (Hartree): 0.125636
Internal energy at 0 K (Hartree): -383.717034
Internal energy at 298.15 K (Hartree): -383.707685
Enthalpy at 298.15 K (Hartree): -383.706741
Free energy at 298.15 K (Hartree): -383.751142
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1571.9476955401
Atomization energy at 298.15 K (kcal/mol): -1580.301722857
Atomization enthalpy at 298.15 K (kcal/mol): -1589.192270369
Atomization free energy at 298.15 K (kcal/mol): -1466.33793084