Molecule SMILES: C1COC(O1)C#CC=O
Rotational constants A, B, C (GHz): 3.74718, 0.80655, 0.78984
Dipole moment mu (Debye): 2.0944
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1461.1634
Zero-point vibrational energy (Hartree): 0.111592
Internal energy at 0 K (Hartree): -457.725215
Internal energy at 298.15 K (Hartree): -457.716367
Enthalpy at 298.15 K (Hartree): -457.715423
Free energy at 298.15 K (Hartree): -457.762504
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1536.9000628721
Atomization energy at 298.15 K (kcal/mol): -1544.679919454
Atomization enthalpy at 298.15 K (kcal/mol): -1552.976843452
Atomization free energy at 298.15 K (kcal/mol): -1437.274223996