Molecule SMILES: C(C=O)C#CC=O
Rotational constants A, B, C (GHz): 15.76239, 0.86651, 0.84311
Dipole moment mu (Debye): 2.2464
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1229.3295
Zero-point vibrational energy (Hartree): 0.074984
Internal energy at 0 K (Hartree): -343.235457
Internal energy at 298.15 K (Hartree): -343.227698
Enthalpy at 298.15 K (Hartree): -343.226754
Free energy at 298.15 K (Hartree): -343.269283
Heat capacity at 298.15 K (cal/mol K): 24.12
Atomization energy at 0 K (kcal/mol): -1174.287084623
Atomization energy at 298.15 K (kcal/mol): -1179.195460021
Atomization enthalpy at 298.15 K (kcal/mol): -1185.121655017
Atomization free energy at 298.15 K (kcal/mol): -1104.369404334