Molecule SMILES: c1c(coc1CO)C=O
Rotational constants A, B, C (GHz): 4.98985, 0.86577, 0.74665
Dipole moment mu (Debye): 2.5357
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1425.3607
Zero-point vibrational energy (Hartree): 0.112154
Internal energy at 0 K (Hartree): -457.794942
Internal energy at 298.15 K (Hartree): -457.786624
Enthalpy at 298.15 K (Hartree): -457.78568
Free energy at 298.15 K (Hartree): -457.828683
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1580.6543829151
Atomization energy at 298.15 K (kcal/mol): -1588.7668192671
Atomization enthalpy at 298.15 K (kcal/mol): -1597.0637432651
Atomization free energy at 298.15 K (kcal/mol): -1478.802142107