Molecule SMILES: OCCC1C2COCC12
Rotational constants A, B, C (GHz): 3.12773, 0.97097, 0.92951
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1371.2475
Zero-point vibrational energy (Hartree): 0.183729
Internal energy at 0 K (Hartree): -424.208068
Internal energy at 298.15 K (Hartree): -424.199188
Enthalpy at 298.15 K (Hartree): -424.198243
Free energy at 298.15 K (Hartree): -424.242223
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1975.5426590701
Atomization energy at 298.15 K (kcal/mol): -1988.6343793371
Atomization enthalpy at 298.15 K (kcal/mol): -2000.488651856
Atomization free energy at 298.15 K (kcal/mol): -1834.0933453441