Molecule SMILES: COC1C2(O)COC12C
Rotational constants A, B, C (GHz): 2.1864, 1.40306, 1.25198
Dipole moment mu (Debye): 2.8846
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1150.6825
Zero-point vibrational energy (Hartree): 0.155915
Internal energy at 0 K (Hartree): -460.098931
Internal energy at 298.15 K (Hartree): -460.089213
Enthalpy at 298.15 K (Hartree): -460.088268
Free energy at 298.15 K (Hartree): -460.133319
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1770.7249764881
Atomization energy at 298.15 K (kcal/mol): -1781.513111216
Atomization enthalpy at 298.15 K (kcal/mol): -1792.181391725
Atomization free energy at 298.15 K (kcal/mol): -1642.536810459