Molecule SMILES: CC1(O)C2OC2C2OC12
Rotational constants A, B, C (GHz): 2.52161, 1.78864, 1.55816
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 929.5668
Zero-point vibrational energy (Hartree): 0.134524
Internal energy at 0 K (Hartree): -458.919009
Internal energy at 298.15 K (Hartree): -458.911217
Enthalpy at 298.15 K (Hartree): -458.910273
Free energy at 298.15 K (Hartree): -458.950778
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1658.1649221041
Atomization energy at 298.15 K (kcal/mol): -1668.3845336781
Atomization enthalpy at 298.15 K (kcal/mol): -1677.8674496861
Atomization free energy at 298.15 K (kcal/mol): -1541.7042717761