Molecule SMILES: OC1CCOC1
Rotational constants A, B, C (GHz): 5.60949, 3.62344, 2.87618
Dipole moment mu (Debye): 1.5931
Isotropic polarizability alpha (Bohr^3): 49.05
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 508.516
Zero-point vibrational energy (Hartree): 0.120836
Internal energy at 0 K (Hartree): -307.56626
Internal energy at 298.15 K (Hartree): -307.560326
Enthalpy at 298.15 K (Hartree): -307.559382
Free energy at 298.15 K (Hartree): -307.595858
Heat capacity at 298.15 K (cal/mol K): 21.242
Atomization energy at 0 K (kcal/mol): -1285.03175547
Atomization energy at 298.15 K (kcal/mol): -1293.750365516
Atomization enthalpy at 298.15 K (kcal/mol): -1301.456176036
Atomization free energy at 298.15 K (kcal/mol): -1194.84616199