Molecule SMILES: CC(=O)C#CC(=O)OC
Rotational constants A, B, C (GHz): 4.74244, 0.60266, 0.59612
Dipole moment mu (Debye): 3.1568
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1883.4351
Zero-point vibrational energy (Hartree): 0.10878
Internal energy at 0 K (Hartree): -457.775401
Internal energy at 298.15 K (Hartree): -457.765217
Enthalpy at 298.15 K (Hartree): -457.764273
Free energy at 298.15 K (Hartree): -457.812705
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1568.3922295461
Atomization energy at 298.15 K (kcal/mol): -1575.3337341041
Atomization enthalpy at 298.15 K (kcal/mol): -1583.630658102
Atomization free energy at 298.15 K (kcal/mol): -1468.775803305