Molecule SMILES: C#CC#CC(=O)C=O
Rotational constants A, B, C (GHz): 4.66164, 1.00856, 0.82917
Dipole moment mu (Debye): 2.1258
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.1206
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1241.1403
Zero-point vibrational energy (Hartree): 0.056957
Internal energy at 0 K (Hartree): -380.091854
Internal energy at 298.15 K (Hartree): -380.083936
Enthalpy at 298.15 K (Hartree): -380.082991
Free energy at 298.15 K (Hartree): -380.125051
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1180.6694786621
Atomization energy at 298.15 K (kcal/mol): -1184.590154894
Atomization enthalpy at 298.15 K (kcal/mol): -1189.922098867
Atomization free energy at 298.15 K (kcal/mol): -1114.600938579