Molecule SMILES: CC(C)C(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.41727, 1.14223, 1.05849
Dipole moment mu (Debye): 1.6742
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1357.1323
Zero-point vibrational energy (Hartree): 0.226434
Internal energy at 0 K (Hartree): -389.483322
Internal energy at 298.15 K (Hartree): -389.472391
Enthalpy at 298.15 K (Hartree): -389.471446
Free energy at 298.15 K (Hartree): -389.519147
Heat capacity at 298.15 K (cal/mol K): 41.225
Atomization energy at 0 K (kcal/mol): -2284.2576342911
Atomization energy at 298.15 K (kcal/mol): -2299.6171720841
Atomization enthalpy at 298.15 K (kcal/mol): -2313.843428623
Atomization free energy at 298.15 K (kcal/mol): -2117.370360723