Molecule SMILES: CC1C2OCOC(C)C12
Rotational constants A, B, C (GHz): 2.09262, 1.83548, 1.33679
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1072.9712
Zero-point vibrational energy (Hartree): 0.183567
Internal energy at 0 K (Hartree): -424.217453
Internal energy at 298.15 K (Hartree): -424.208973
Enthalpy at 298.15 K (Hartree): -424.208028
Free energy at 298.15 K (Hartree): -424.250046
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1981.431831035
Atomization energy at 298.15 K (kcal/mol): -1994.774554902
Atomization enthalpy at 298.15 K (kcal/mol): -2006.628827421
Atomization free energy at 298.15 K (kcal/mol): -1839.002348251