Molecule SMILES: COC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 3.23207, 1.37989, 1.32076
Dipole moment mu (Debye): 1.5532
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1074.8277
Zero-point vibrational energy (Hartree): 0.173739
Internal energy at 0 K (Hartree): -386.115305
Internal energy at 298.15 K (Hartree): -386.105642
Enthalpy at 298.15 K (Hartree): -386.104698
Free energy at 298.15 K (Hartree): -386.149823
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1821.181092651
Atomization energy at 298.15 K (kcal/mol): -1832.8922931181
Atomization enthalpy at 298.15 K (kcal/mol): -1844.15482465
Atomization free energy at 298.15 K (kcal/mol): -1689.086683097