Molecule SMILES: CC(C)C1OC(C)C1C
Rotational constants A, B, C (GHz): 2.61244, 1.12841, 0.90723
Dipole moment mu (Debye): 1.5539
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1441.6958
Zero-point vibrational energy (Hartree): 0.227001
Internal energy at 0 K (Hartree): -389.493536
Internal energy at 298.15 K (Hartree): -389.482755
Enthalpy at 298.15 K (Hartree): -389.481811
Free energy at 298.15 K (Hartree): -389.529203
Heat capacity at 298.15 K (cal/mol K): 40.247
Atomization energy at 0 K (kcal/mol): -2290.6670112171
Atomization energy at 298.15 K (kcal/mol): -2306.1206753601
Atomization enthalpy at 298.15 K (kcal/mol): -2320.347559408
Atomization free energy at 298.15 K (kcal/mol): -2123.680591227