Molecule SMILES: OCC1CCCOC1
Rotational constants A, B, C (GHz): 4.03327, 1.3553, 1.08711
Dipole moment mu (Debye): 2.5846
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1110.1891
Zero-point vibrational energy (Hartree): 0.17873
Internal energy at 0 K (Hartree): -386.145735
Internal energy at 298.15 K (Hartree): -386.137667
Enthalpy at 298.15 K (Hartree): -386.136723
Free energy at 298.15 K (Hartree): -386.178098
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1840.2761915211
Atomization energy at 298.15 K (kcal/mol): -1852.9882688431
Atomization enthalpy at 298.15 K (kcal/mol): -1864.250800375
Atomization free energy at 298.15 K (kcal/mol): -1706.829500072