Molecule SMILES: OC12CC(C1)OCOC2
Rotational constants A, B, C (GHz): 2.7459, 1.69957, 1.30811
Dipole moment mu (Debye): 1.0347
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1000.2661
Zero-point vibrational energy (Hartree): 0.16082
Internal energy at 0 K (Hartree): -460.143168
Internal energy at 298.15 K (Hartree): -460.135687
Enthalpy at 298.15 K (Hartree): -460.134743
Free energy at 298.15 K (Hartree): -460.174484
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1798.4840921211
Atomization energy at 298.15 K (kcal/mol): -1810.6759644821
Atomization enthalpy at 298.15 K (kcal/mol): -1821.3448725001
Atomization free energy at 298.15 K (kcal/mol): -1668.3682184441