Molecule SMILES: CCOC1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.86318, 1.15116, 0.99858
Dipole moment mu (Debye): 2.5962
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1303.8937
Zero-point vibrational energy (Hartree): 0.179849
Internal energy at 0 K (Hartree): -424.181352
Internal energy at 298.15 K (Hartree): -424.171905
Enthalpy at 298.15 K (Hartree): -424.170961
Free energy at 298.15 K (Hartree): -424.21581
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1958.7781286261
Atomization energy at 298.15 K (kcal/mol): -1971.5140512901
Atomization enthalpy at 298.15 K (kcal/mol): -1983.368951318
Atomization free energy at 298.15 K (kcal/mol): -1817.518950127