Molecule SMILES: CCOC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.12771, 1.19821, 0.99312
Dipole moment mu (Debye): 2.1272
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1372.3708
Zero-point vibrational energy (Hartree): 0.202
Internal energy at 0 K (Hartree): -425.402919
Internal energy at 298.15 K (Hartree): -425.392055
Enthalpy at 298.15 K (Hartree): -425.391111
Free energy at 298.15 K (Hartree): -425.439251
Heat capacity at 298.15 K (cal/mol K): 39.445
Atomization energy at 0 K (kcal/mol): -2097.4707953151
Atomization energy at 298.15 K (kcal/mol): -2111.0946432141
Atomization enthalpy at 298.15 K (kcal/mol): -2124.135535252
Atomization free energy at 298.15 K (kcal/mol): -1944.0166069101