Molecule SMILES: CC(C)(COC1CC1)O
Rotational constants A, B, C (GHz): 3.53543, 0.81438, 0.79129
Dipole moment mu (Debye): 2.0348
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1603.9832
Zero-point vibrational energy (Hartree): 0.20257
Internal energy at 0 K (Hartree): -425.410398
Internal energy at 298.15 K (Hartree): -425.399793
Enthalpy at 298.15 K (Hartree): -425.398849
Free energy at 298.15 K (Hartree): -425.446467
Heat capacity at 298.15 K (cal/mol K): 39.599
Atomization energy at 0 K (kcal/mol): -2102.163935126
Atomization energy at 298.15 K (kcal/mol): -2115.950307856
Atomization enthalpy at 298.15 K (kcal/mol): -2128.991199894
Atomization free energy at 298.15 K (kcal/mol): -1948.544711854