Molecule SMILES: CCOCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.02562, 0.70989, 0.69711
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1709.0993
Zero-point vibrational energy (Hartree): 0.181313
Internal energy at 0 K (Hartree): -424.141308
Internal energy at 298.15 K (Hartree): -424.132189
Enthalpy at 298.15 K (Hartree): -424.131244
Free energy at 298.15 K (Hartree): -424.176528
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1933.6501582301
Atomization energy at 298.15 K (kcal/mol): -1946.5919038461
Atomization enthalpy at 298.15 K (kcal/mol): -1958.446176365
Atomization free energy at 298.15 K (kcal/mol): -1792.869141589