Molecule SMILES: CC1OC(C)(C)OC1=O
Rotational constants A, B, C (GHz): 2.57996, 1.40368, 1.16978
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1150.1745
Zero-point vibrational energy (Hartree): 0.156757
Internal energy at 0 K (Hartree): -460.228253
Internal energy at 298.15 K (Hartree): -460.218941
Enthalpy at 298.15 K (Hartree): -460.217997
Free energy at 298.15 K (Hartree): -460.262162
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1851.8756953861
Atomization energy at 298.15 K (kcal/mol): -1862.918598768
Atomization enthalpy at 298.15 K (kcal/mol): -1873.5875067861
Atomization free energy at 298.15 K (kcal/mol): -1723.3869525461