Molecule SMILES: OC1CCOCC(O)C1
Rotational constants A, B, C (GHz): 2.01025, 1.47892, 0.92436
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1278.3136
Zero-point vibrational energy (Hartree): 0.183109
Internal energy at 0 K (Hartree): -461.355131
Internal energy at 298.15 K (Hartree): -461.345976
Enthalpy at 298.15 K (Hartree): -461.345032
Free energy at 298.15 K (Hartree): -461.388694
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1931.150162374
Atomization energy at 298.15 K (kcal/mol): -1944.0686901571
Atomization enthalpy at 298.15 K (kcal/mol): -1955.9235901851
Atomization free energy at 298.15 K (kcal/mol): -1789.073339648