Molecule SMILES: C1CC23OCOC2(C1)C3
Rotational constants A, B, C (GHz): 2.95763, 1.73507, 1.51757
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 950.5342
Zero-point vibrational energy (Hartree): 0.161651
Internal energy at 0 K (Hartree): -423.014549
Internal energy at 298.15 K (Hartree): -423.007534
Enthalpy at 298.15 K (Hartree): -423.00659
Free energy at 298.15 K (Hartree): -423.045607
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1854.450364813
Atomization energy at 298.15 K (kcal/mol): -1866.935283877
Atomization enthalpy at 298.15 K (kcal/mol): -1877.604191895
Atomization free energy at 298.15 K (kcal/mol): -1724.428617486