Molecule SMILES: CC1C2OCOC1C2O
Rotational constants A, B, C (GHz): 2.29537, 1.72253, 1.442
Dipole moment mu (Debye): 1.6828
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1007.6905
Zero-point vibrational energy (Hartree): 0.159779
Internal energy at 0 K (Hartree): -460.129043
Internal energy at 298.15 K (Hartree): -460.120854
Enthalpy at 298.15 K (Hartree): -460.11991
Free energy at 298.15 K (Hartree): -460.161314
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1789.6205274961
Atomization energy at 298.15 K (kcal/mol): -1801.3681234851
Atomization enthalpy at 298.15 K (kcal/mol): -1812.0370315031
Atomization free energy at 298.15 K (kcal/mol): -1660.103924914