Molecule SMILES: CCC(C)C(CC)OC
Rotational constants A, B, C (GHz): 2.27658, 0.9445, 0.7942
Dipole moment mu (Debye): 0.9775
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1663.9523
Zero-point vibrational energy (Hartree): 0.249021
Internal energy at 0 K (Hartree): -390.695142
Internal energy at 298.15 K (Hartree): -390.682818
Enthalpy at 298.15 K (Hartree): -390.681874
Free energy at 298.15 K (Hartree): -390.733237
Heat capacity at 298.15 K (cal/mol K): 43.823
Atomization energy at 0 K (kcal/mol): -2416.833970757
Atomization energy at 298.15 K (kcal/mol): -2433.0964940011
Atomization enthalpy at 298.15 K (kcal/mol): -2448.509370059
Atomization free energy at 298.15 K (kcal/mol): -2238.000180847