Molecule SMILES: O=CC1C2COCOC12
Rotational constants A, B, C (GHz): 2.81221, 1.31006, 1.26905
Dipole moment mu (Debye): 4.342
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1067.9635
Zero-point vibrational energy (Hartree): 0.136972
Internal energy at 0 K (Hartree): -458.948736
Internal energy at 298.15 K (Hartree): -458.941128
Enthalpy at 298.15 K (Hartree): -458.940184
Free energy at 298.15 K (Hartree): -458.981153
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1676.8188821471
Atomization energy at 298.15 K (kcal/mol): -1687.1539553771
Atomization enthalpy at 298.15 K (kcal/mol): -1696.636871385
Atomization free energy at 298.15 K (kcal/mol): -1560.764857651