Molecule SMILES: OC1C2COC22COC12
Rotational constants A, B, C (GHz): 2.62107, 1.88634, 1.2885
Dipole moment mu (Debye): 1.2845
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 968.6936
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -458.888394
Internal energy at 298.15 K (Hartree): -458.881273
Enthalpy at 298.15 K (Hartree): -458.880329
Free energy at 298.15 K (Hartree): -458.919857
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1638.9537340691
Atomization energy at 298.15 K (kcal/mol): -1649.5944041821
Atomization enthalpy at 298.15 K (kcal/mol): -1659.0773201901
Atomization free energy at 298.15 K (kcal/mol): -1522.301065987