Molecule SMILES: OCCC1CCC2OC12
Rotational constants A, B, C (GHz): 3.99486, 0.86114, 0.77415
Dipole moment mu (Debye): 2.9141
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1502.5124
Zero-point vibrational energy (Hartree): 0.183167
Internal energy at 0 K (Hartree): -424.21743
Internal energy at 298.15 K (Hartree): -424.208517
Enthalpy at 298.15 K (Hartree): -424.207573
Free energy at 298.15 K (Hartree): -424.251591
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1981.417398328
Atomization energy at 298.15 K (kcal/mol): -1994.4884107981
Atomization enthalpy at 298.15 K (kcal/mol): -2006.343310826
Atomization free energy at 298.15 K (kcal/mol): -1839.971849656