Molecule SMILES: CC1OC2C(C)OC12
Rotational constants A, B, C (GHz): 3.31791, 1.84605, 1.82903
Dipole moment mu (Debye): 1.0127
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 857.0535
Zero-point vibrational energy (Hartree): 0.153246
Internal energy at 0 K (Hartree): -384.907969
Internal energy at 298.15 K (Hartree): -384.900396
Enthalpy at 298.15 K (Hartree): -384.899452
Free energy at 298.15 K (Hartree): -384.939606
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1691.418506541
Atomization energy at 298.15 K (kcal/mol): -1702.66409533
Atomization enthalpy at 298.15 K (kcal/mol): -1712.740634852
Atomization free energy at 298.15 K (kcal/mol): -1570.88720533