Molecule SMILES: C1OC2CCOC1CO2
Rotational constants A, B, C (GHz): 2.23549, 2.00205, 1.77918
Dipole moment mu (Debye): 0.6772
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 907.9536
Zero-point vibrational energy (Hartree): 0.162656
Internal energy at 0 K (Hartree): -460.160067
Internal energy at 298.15 K (Hartree): -460.152978
Enthalpy at 298.15 K (Hartree): -460.152033
Free energy at 298.15 K (Hartree): -460.191402
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1809.0883667121
Atomization energy at 298.15 K (kcal/mol): -1821.526222601
Atomization enthalpy at 298.15 K (kcal/mol): -1832.19450311
Atomization free energy at 298.15 K (kcal/mol): -1678.984415706