Molecule SMILES: CCOC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.62534, 0.95893, 0.88586
Dipole moment mu (Debye): 1.2255
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1492.9283
Zero-point vibrational energy (Hartree): 0.202002
Internal energy at 0 K (Hartree): -425.408986
Internal energy at 298.15 K (Hartree): -425.39787
Enthalpy at 298.15 K (Hartree): -425.396926
Free energy at 298.15 K (Hartree): -425.445088
Heat capacity at 298.15 K (cal/mol K): 40.502
Atomization energy at 0 K (kcal/mol): -2101.2778924181
Atomization energy at 298.15 K (kcal/mol): -2114.7436080491
Atomization enthalpy at 298.15 K (kcal/mol): -2127.784500087
Atomization free energy at 298.15 K (kcal/mol): -1947.679376943