Molecule SMILES: COCC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.84309, 0.8974, 0.82026
Dipole moment mu (Debye): 0.8393
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1450.412
Zero-point vibrational energy (Hartree): 0.15747
Internal energy at 0 K (Hartree): -460.067656
Internal energy at 298.15 K (Hartree): -460.058659
Enthalpy at 298.15 K (Hartree): -460.057714
Free energy at 298.15 K (Hartree): -460.101982
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1751.0996325131
Atomization energy at 298.15 K (kcal/mol): -1762.34020123
Atomization enthalpy at 298.15 K (kcal/mol): -1773.008481739
Atomization free energy at 298.15 K (kcal/mol): -1622.8725609261