Molecule SMILES: COC1C(O)C2COC12
Rotational constants A, B, C (GHz): 2.96097, 1.41122, 1.21635
Dipole moment mu (Debye): 2.1883
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1094.1074
Zero-point vibrational energy (Hartree): 0.159006
Internal energy at 0 K (Hartree): -460.103802
Internal energy at 298.15 K (Hartree): -460.0953
Enthalpy at 298.15 K (Hartree): -460.094356
Free energy at 298.15 K (Hartree): -460.13723
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1773.7815728271
Atomization energy at 298.15 K (kcal/mol): -1785.332758499
Atomization enthalpy at 298.15 K (kcal/mol): -1796.001666517
Atomization free energy at 298.15 K (kcal/mol): -1644.990998158