Molecule SMILES: OC1C=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.32271, 1.45942, 1.12032
Dipole moment mu (Debye): 2.0465
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1033.2979
Zero-point vibrational energy (Hartree): 0.11311
Internal energy at 0 K (Hartree): -457.76489
Internal energy at 298.15 K (Hartree): -457.757502
Enthalpy at 298.15 K (Hartree): -457.756558
Free energy at 298.15 K (Hartree): -457.796944
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1561.7964824471
Atomization energy at 298.15 K (kcal/mol): -1570.4925021691
Atomization enthalpy at 298.15 K (kcal/mol): -1578.789426167
Atomization free energy at 298.15 K (kcal/mol): -1458.885633956