Molecule SMILES: C#CC(C=O)C=O
Rotational constants A, B, C (GHz): 3.10726, 2.34286, 1.41204
Dipole moment mu (Debye): 3.4189
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 791.1688
Zero-point vibrational energy (Hartree): 0.07418
Internal energy at 0 K (Hartree): -343.224836
Internal energy at 298.15 K (Hartree): -343.217202
Enthalpy at 298.15 K (Hartree): -343.216258
Free energy at 298.15 K (Hartree): -343.257886
Heat capacity at 298.15 K (cal/mol K): 24.978
Atomization energy at 0 K (kcal/mol): -1167.622311534
Atomization energy at 298.15 K (kcal/mol): -1172.609125557
Atomization enthalpy at 298.15 K (kcal/mol): -1178.535320553
Atomization free energy at 298.15 K (kcal/mol): -1097.217684261