Molecule SMILES: O=CCOC1C2COC12
Rotational constants A, B, C (GHz): 4.43522, 0.82282, 0.79264
Dipole moment mu (Debye): 3.2906
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1439.4741
Zero-point vibrational energy (Hartree): 0.133322
Internal energy at 0 K (Hartree): -458.896971
Internal energy at 298.15 K (Hartree): -458.888315
Enthalpy at 298.15 K (Hartree): -458.887371
Free energy at 298.15 K (Hartree): -458.932119
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1644.3358787621
Atomization energy at 298.15 K (kcal/mol): -1654.01332256
Atomization enthalpy at 298.15 K (kcal/mol): -1663.496238568
Atomization free energy at 298.15 K (kcal/mol): -1529.995581345