Molecule SMILES: CCC(CC(C)C)OC
Rotational constants A, B, C (GHz): 2.43724, 0.84996, 0.74977
Dipole moment mu (Debye): 0.9295
Isotropic polarizability alpha (Bohr^3): 93.08
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1747.1307
Zero-point vibrational energy (Hartree): 0.248856
Internal energy at 0 K (Hartree): -390.697403
Internal energy at 298.15 K (Hartree): -390.68514
Enthalpy at 298.15 K (Hartree): -390.684196
Free energy at 298.15 K (Hartree): -390.735656
Heat capacity at 298.15 K (cal/mol K): 43.785
Atomization energy at 0 K (kcal/mol): -2418.2527686061
Atomization energy at 298.15 K (kcal/mol): -2434.5535698991
Atomization enthalpy at 298.15 K (kcal/mol): -2449.966445957
Atomization free energy at 298.15 K (kcal/mol): -2239.5181251181