Molecule SMILES: CC1OC(C)(C)C1(C)O
Rotational constants A, B, C (GHz): 2.00076, 1.48922, 1.32805
Dipole moment mu (Debye): 2.2555
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1180.3944
Zero-point vibrational energy (Hartree): 0.201564
Internal energy at 0 K (Hartree): -425.429173
Internal energy at 298.15 K (Hartree): -425.418358
Enthalpy at 298.15 K (Hartree): -425.417413
Free energy at 298.15 K (Hartree): -425.463971
Heat capacity at 298.15 K (cal/mol K): 41.04
Atomization energy at 0 K (kcal/mol): -2113.9454166011
Atomization energy at 298.15 K (kcal/mol): -2127.6000124411
Atomization enthalpy at 298.15 K (kcal/mol): -2140.64027697
Atomization free energy at 298.15 K (kcal/mol): -1959.5286293901