Molecule SMILES: COC12CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.5342, 1.57647, 1.24954
Dipole moment mu (Debye): 2.0878
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1051.4297
Zero-point vibrational energy (Hartree): 0.133729
Internal energy at 0 K (Hartree): -458.875904
Internal energy at 298.15 K (Hartree): -458.867509
Enthalpy at 298.15 K (Hartree): -458.866565
Free energy at 298.15 K (Hartree): -458.908989
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1631.1161466591
Atomization energy at 298.15 K (kcal/mol): -1640.957370306
Atomization enthalpy at 298.15 K (kcal/mol): -1650.440286314
Atomization free energy at 298.15 K (kcal/mol): -1515.4812981751