Molecule SMILES: CC1(C)OC11CCOC1
Rotational constants A, B, C (GHz): 3.13675, 1.2306, 1.03827
Dipole moment mu (Debye): 1.7152
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1235.9367
Zero-point vibrational energy (Hartree): 0.18123
Internal energy at 0 K (Hartree): -424.224367
Internal energy at 298.15 K (Hartree): -424.215111
Enthalpy at 298.15 K (Hartree): -424.214166
Free energy at 298.15 K (Hartree): -424.258373
Heat capacity at 298.15 K (cal/mol K): 34.87
Atomization energy at 0 K (kcal/mol): -1985.770428261
Atomization energy at 298.15 K (kcal/mol): -1998.626205144
Atomization enthalpy at 298.15 K (kcal/mol): -2010.480477663
Atomization free energy at 298.15 K (kcal/mol): -1844.227615694