Molecule SMILES: CC(C)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.76544, 1.52424, 1.29671
Dipole moment mu (Debye): 1.0193
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1128.5917
Zero-point vibrational energy (Hartree): 0.219999
Internal energy at 0 K (Hartree): -351.408448
Internal energy at 298.15 K (Hartree): -351.397728
Enthalpy at 298.15 K (Hartree): -351.396784
Free energy at 298.15 K (Hartree): -351.44316
Heat capacity at 298.15 K (cal/mol K): 39.927
Atomization energy at 0 K (kcal/mol): -2141.1215763731
Atomization energy at 298.15 K (kcal/mol): -2155.724338312
Atomization enthalpy at 298.15 K (kcal/mol): -2169.358853864
Atomization free energy at 298.15 K (kcal/mol): -1982.663003693