Molecule SMILES: OCC#CC(O)C=O
Rotational constants A, B, C (GHz): 4.41755, 0.86807, 0.77633
Dipole moment mu (Debye): 3.2887
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1406.8674
Zero-point vibrational energy (Hartree): 0.103684
Internal energy at 0 K (Hartree): -419.633528
Internal energy at 298.15 K (Hartree): -419.624375
Enthalpy at 298.15 K (Hartree): -419.623431
Free energy at 298.15 K (Hartree): -419.669099
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1383.2136961371
Atomization energy at 298.15 K (kcal/mol): -1389.912982221
Atomization enthalpy at 298.15 K (kcal/mol): -1397.617537723
Atomization free energy at 298.15 K (kcal/mol): -1291.636915204