Molecule SMILES: C1C2OC22COCOC12
Rotational constants A, B, C (GHz): 3.0558, 1.76166, 1.28528
Dipole moment mu (Debye): 0.1905
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 964.9514
Zero-point vibrational energy (Hartree): 0.137441
Internal energy at 0 K (Hartree): -458.91521
Internal energy at 298.15 K (Hartree): -458.908371
Enthalpy at 298.15 K (Hartree): -458.907427
Free energy at 298.15 K (Hartree): -458.946328
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1655.7810154131
Atomization energy at 298.15 K (kcal/mol): -1666.598643064
Atomization enthalpy at 298.15 K (kcal/mol): -1676.081559072
Atomization free energy at 298.15 K (kcal/mol): -1538.9118567261