Molecule SMILES: OC1C2OCC12C=O
Rotational constants A, B, C (GHz): 3.74561, 1.68876, 1.43021
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 865.0931
Zero-point vibrational energy (Hartree): 0.105969
Internal energy at 0 K (Hartree): -419.630489
Internal energy at 298.15 K (Hartree): -419.623303
Enthalpy at 298.15 K (Hartree): -419.622359
Free energy at 298.15 K (Hartree): -419.662014
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1381.3066962861
Atomization energy at 298.15 K (kcal/mol): -1389.240292573
Atomization enthalpy at 298.15 K (kcal/mol): -1396.944848075
Atomization free energy at 298.15 K (kcal/mol): -1287.191013939