Molecule SMILES: CC1OC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.89849, 1.77797, 1.50828
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 969.5916
Zero-point vibrational energy (Hartree): 0.174056
Internal energy at 0 K (Hartree): -386.137171
Internal energy at 298.15 K (Hartree): -386.127742
Enthalpy at 298.15 K (Hartree): -386.126798
Free energy at 298.15 K (Hartree): -386.170803
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1834.9022044451
Atomization energy at 298.15 K (kcal/mol): -1846.760242018
Atomization enthalpy at 298.15 K (kcal/mol): -1858.02277355
Atomization free energy at 298.15 K (kcal/mol): -1702.251821917