Molecule SMILES: COC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.46921, 1.34991, 1.01976
Dipole moment mu (Debye): 1.9159
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1210.592
Zero-point vibrational energy (Hartree): 0.157143
Internal energy at 0 K (Hartree): -460.093325
Internal energy at 298.15 K (Hartree): -460.084039
Enthalpy at 298.15 K (Hartree): -460.083095
Free energy at 298.15 K (Hartree): -460.128105
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1767.2071610341
Atomization energy at 298.15 K (kcal/mol): -1778.26637965
Atomization enthalpy at 298.15 K (kcal/mol): -1788.935287668
Atomization free energy at 298.15 K (kcal/mol): -1639.2649785331