Molecule SMILES: OC1CC2OCOC2C1
Rotational constants A, B, C (GHz): 2.53046, 1.64204, 1.56717
Dipole moment mu (Debye): 2.4547
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 969.2839
Zero-point vibrational energy (Hartree): 0.161729
Internal energy at 0 K (Hartree): -460.174231
Internal energy at 298.15 K (Hartree): -460.166585
Enthalpy at 298.15 K (Hartree): -460.165641
Free energy at 298.15 K (Hartree): -460.206622
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1817.9764041881
Atomization energy at 298.15 K (kcal/mol): -1830.064737564
Atomization enthalpy at 298.15 K (kcal/mol): -1840.7336455821
Atomization free energy at 298.15 K (kcal/mol): -1688.535102686