Molecule SMILES: C(OC1COC1)C1CO1
Rotational constants A, B, C (GHz): 6.26906, 0.65849, 0.62463
Dipole moment mu (Debye): 2.7005
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1757.3042
Zero-point vibrational energy (Hartree): 0.157797
Internal energy at 0 K (Hartree): -460.094887
Internal energy at 298.15 K (Hartree): -460.085842
Enthalpy at 298.15 K (Hartree): -460.084898
Free energy at 298.15 K (Hartree): -460.130631
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1768.1873300921
Atomization energy at 298.15 K (kcal/mol): -1779.397778377
Atomization enthalpy at 298.15 K (kcal/mol): -1790.066686395
Atomization free energy at 298.15 K (kcal/mol): -1640.850066267