Molecule SMILES: CC(O)C#CC1COC1
Rotational constants A, B, C (GHz): 4.47971, 0.61288, 0.58871
Dipole moment mu (Debye): 1.0008
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1911.8737
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -422.969535
Internal energy at 298.15 K (Hartree): -422.959577
Enthalpy at 298.15 K (Hartree): -422.958633
Free energy at 298.15 K (Hartree): -423.006274
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -1826.2036746871
Atomization energy at 298.15 K (kcal/mol): -1836.8418347641
Atomization enthalpy at 298.15 K (kcal/mol): -1847.510742782
Atomization free energy at 298.15 K (kcal/mol): -1699.746805989