Molecule SMILES: C1CC1C1OCC2OC12
Rotational constants A, B, C (GHz): 3.45774, 1.35168, 1.19606
Dipole moment mu (Debye): 2.1235
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 1093.5574
Zero-point vibrational energy (Hartree): 0.160197
Internal energy at 0 K (Hartree): -422.991732
Internal energy at 298.15 K (Hartree): -422.984067
Enthalpy at 298.15 K (Hartree): -422.983123
Free energy at 298.15 K (Hartree): -423.024205
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1840.1324919601
Atomization energy at 298.15 K (kcal/mol): -1852.209530174
Atomization enthalpy at 298.15 K (kcal/mol): -1862.878438192
Atomization free energy at 298.15 K (kcal/mol): -1710.998669868