Molecule SMILES: COC1CCOCC1=O
Rotational constants A, B, C (GHz): 2.846, 1.31058, 0.96574
Dipole moment mu (Debye): 2.8374
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1229.0673
Zero-point vibrational energy (Hartree): 0.158819
Internal energy at 0 K (Hartree): -460.167021
Internal energy at 298.15 K (Hartree): -460.158192
Enthalpy at 298.15 K (Hartree): -460.157248
Free energy at 298.15 K (Hartree): -460.200795
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1813.4520642981
Atomization energy at 298.15 K (kcal/mol): -1824.7980545271
Atomization enthalpy at 298.15 K (kcal/mol): -1835.466962545
Atomization free energy at 298.15 K (kcal/mol): -1684.878607743