Molecule SMILES: C#CC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 4.79602, 1.34207, 1.04863
Dipole moment mu (Debye): 2.8783
Isotropic polarizability alpha (Bohr^3): 55.86
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.1375
HOMO-LUMO gap (Hartree): 0.1194
Electronic spatial extent r2 (Bohr^2): 997.7633
Zero-point vibrational energy (Hartree): 0.055968
Internal energy at 0 K (Hartree): -417.245743
Internal energy at 298.15 K (Hartree): -417.237597
Enthalpy at 298.15 K (Hartree): -417.236652
Free energy at 298.15 K (Hartree): -417.280127
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1140.5603584001
Atomization energy at 298.15 K (kcal/mol): -1144.337335071
Atomization enthalpy at 298.15 K (kcal/mol): -1149.669279044
Atomization free energy at 298.15 K (kcal/mol): -1074.980647828