Molecule SMILES: CC1OC2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.39699, 1.67485, 1.45139
Dipole moment mu (Debye): 2.0373
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1003.2832
Zero-point vibrational energy (Hartree): 0.159895
Internal energy at 0 K (Hartree): -460.1447
Internal energy at 298.15 K (Hartree): -460.136618
Enthalpy at 298.15 K (Hartree): -460.135674
Free energy at 298.15 K (Hartree): -460.177058
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1799.4454359091
Atomization energy at 298.15 K (kcal/mol): -1811.260175361
Atomization enthalpy at 298.15 K (kcal/mol): -1821.929083379
Atomization free energy at 298.15 K (kcal/mol): -1669.9834266101