Molecule SMILES: COCC(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.61286, 0.56859, 0.51895
Dipole moment mu (Debye): 3.5508
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 2020.7878
Zero-point vibrational energy (Hartree): 0.107961
Internal energy at 0 K (Hartree): -457.727195
Internal energy at 298.15 K (Hartree): -457.716976
Enthalpy at 298.15 K (Hartree): -457.716032
Free energy at 298.15 K (Hartree): -457.764708
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1538.1425306921
Atomization energy at 298.15 K (kcal/mol): -1545.062072435
Atomization enthalpy at 298.15 K (kcal/mol): -1553.358996433
Atomization free energy at 298.15 K (kcal/mol): -1438.657253832