Molecule SMILES: CC(C)C(C(C)C)OC
Rotational constants A, B, C (GHz): 1.76178, 1.32434, 0.91717
Dipole moment mu (Debye): 0.9103
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1482.3628
Zero-point vibrational energy (Hartree): 0.248638
Internal energy at 0 K (Hartree): -390.695878
Internal energy at 298.15 K (Hartree): -390.683735
Enthalpy at 298.15 K (Hartree): -390.682791
Free energy at 298.15 K (Hartree): -390.732915
Heat capacity at 298.15 K (cal/mol K): 44.39
Atomization energy at 0 K (kcal/mol): -2417.295817381
Atomization energy at 298.15 K (kcal/mol): -2433.671919754
Atomization enthalpy at 298.15 K (kcal/mol): -2449.084795812
Atomization free energy at 298.15 K (kcal/mol): -2237.798122949