Molecule SMILES: COC(C)(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.33072, 1.37181, 1.16108
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1226.4176
Zero-point vibrational energy (Hartree): 0.201692
Internal energy at 0 K (Hartree): -425.401444
Internal energy at 298.15 K (Hartree): -425.3907
Enthalpy at 298.15 K (Hartree): -425.389756
Free energy at 298.15 K (Hartree): -425.436532
Heat capacity at 298.15 K (cal/mol K): 40.311
Atomization energy at 0 K (kcal/mol): -2096.5452195401
Atomization energy at 298.15 K (kcal/mol): -2110.244368519
Atomization enthalpy at 298.15 K (kcal/mol): -2123.285260557
Atomization free energy at 298.15 K (kcal/mol): -1942.310409939