Molecule SMILES: COCC#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.66377, 0.64467, 0.55202
Dipole moment mu (Debye): 3.187
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1915.714
Zero-point vibrational energy (Hartree): 0.108246
Internal energy at 0 K (Hartree): -457.725498
Internal energy at 298.15 K (Hartree): -457.715442
Enthalpy at 298.15 K (Hartree): -457.714498
Free energy at 298.15 K (Hartree): -457.762651
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1537.0776479191
Atomization energy at 298.15 K (kcal/mol): -1544.099473629
Atomization enthalpy at 298.15 K (kcal/mol): -1552.396397627
Atomization free energy at 298.15 K (kcal/mol): -1437.3664678191