Molecule SMILES: CCC(C)(C)OCC
Rotational constants A, B, C (GHz): 2.54882, 1.35869, 1.13961
Dipole moment mu (Debye): 0.981
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1246.2738
Zero-point vibrational energy (Hartree): 0.220099
Internal energy at 0 K (Hartree): -351.416092
Internal energy at 298.15 K (Hartree): -351.405285
Enthalpy at 298.15 K (Hartree): -351.404341
Free energy at 298.15 K (Hartree): -351.451706
Heat capacity at 298.15 K (cal/mol K): 39.444
Atomization energy at 0 K (kcal/mol): -2145.918255169
Atomization energy at 298.15 K (kcal/mol): -2160.466423825
Atomization enthalpy at 298.15 K (kcal/mol): -2174.100939377
Atomization free energy at 298.15 K (kcal/mol): -1988.025695607