Molecule SMILES: COC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.86215, 1.62193, 1.47824
Dipole moment mu (Debye): 2.1894
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 999.3565
Zero-point vibrational energy (Hartree): 0.173995
Internal energy at 0 K (Hartree): -386.10905
Internal energy at 298.15 K (Hartree): -386.099625
Enthalpy at 298.15 K (Hartree): -386.098681
Free energy at 298.15 K (Hartree): -386.142884
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1817.2560238561
Atomization energy at 298.15 K (kcal/mol): -1829.116571465
Atomization enthalpy at 298.15 K (kcal/mol): -1840.379102997
Atomization free energy at 298.15 K (kcal/mol): -1684.7323981461