Molecule SMILES: CC(C)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.91494, 1.35131, 1.1949
Dipole moment mu (Debye): 1.0465
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1201.3106
Zero-point vibrational energy (Hartree): 0.21929
Internal energy at 0 K (Hartree): -351.420082
Internal energy at 298.15 K (Hartree): -351.409289
Enthalpy at 298.15 K (Hartree): -351.408345
Free energy at 298.15 K (Hartree): -351.45529
Heat capacity at 298.15 K (cal/mol K): 40.227
Atomization energy at 0 K (kcal/mol): -2148.422016079
Atomization energy at 298.15 K (kcal/mol): -2162.978969861
Atomization enthalpy at 298.15 K (kcal/mol): -2176.613485413
Atomization free energy at 298.15 K (kcal/mol): -1990.274687863