Molecule SMILES: OC12COC3C1OC23
Rotational constants A, B, C (GHz): 3.3183, 2.84744, 1.86383
Dipole moment mu (Debye): 0.2713
Isotropic polarizability alpha (Bohr^3): 55.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 696.2013
Zero-point vibrational energy (Hartree): 0.107735
Internal energy at 0 K (Hartree): -419.5982
Internal energy at 298.15 K (Hartree): -419.592398
Enthalpy at 298.15 K (Hartree): -419.591453
Free energy at 298.15 K (Hartree): -419.627774
Heat capacity at 298.15 K (cal/mol K): 23.75
Atomization energy at 0 K (kcal/mol): -1361.0450581851
Atomization energy at 298.15 K (kcal/mol): -1369.847126928
Atomization enthalpy at 298.15 K (kcal/mol): -1377.551054921
Atomization free energy at 298.15 K (kcal/mol): -1265.705105779