Molecule SMILES: COCC#CC=O
Rotational constants A, B, C (GHz): 20.9296, 0.82667, 0.8033
Dipole moment mu (Debye): 3.8342
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1339.6106
Zero-point vibrational energy (Hartree): 0.098721
Internal energy at 0 K (Hartree): -344.411146
Internal energy at 298.15 K (Hartree): -344.402908
Enthalpy at 298.15 K (Hartree): -344.401963
Free energy at 298.15 K (Hartree): -344.444747
Heat capacity at 298.15 K (cal/mol K): 25.994
Atomization energy at 0 K (kcal/mol): -1284.19089341
Atomization energy at 298.15 K (kcal/mol): -1290.575797485
Atomization enthalpy at 298.15 K (kcal/mol): -1297.687356982
Atomization free energy at 298.15 K (kcal/mol): -1200.761061824