Molecule SMILES: c1cc(oc1)COC=O
Rotational constants A, B, C (GHz): 4.34937, 0.91885, 0.82054
Dipole moment mu (Debye): 4.3639
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1349.0804
Zero-point vibrational energy (Hartree): 0.112641
Internal energy at 0 K (Hartree): -457.807411
Internal energy at 298.15 K (Hartree): -457.799422
Enthalpy at 298.15 K (Hartree): -457.798478
Free energy at 298.15 K (Hartree): -457.841697
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1588.4787926361
Atomization energy at 298.15 K (kcal/mol): -1596.7976794491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.094603447
Atomization free energy at 298.15 K (kcal/mol): -1486.9685442331