Molecule SMILES: CCC(OC)C(C)C
Rotational constants A, B, C (GHz): 2.42731, 1.49015, 1.11782
Dipole moment mu (Debye): 0.9744
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1228.325
Zero-point vibrational energy (Hartree): 0.220664
Internal energy at 0 K (Hartree): -351.408406
Internal energy at 298.15 K (Hartree): -351.397541
Enthalpy at 298.15 K (Hartree): -351.396597
Free energy at 298.15 K (Hartree): -351.444109
Heat capacity at 298.15 K (cal/mol K): 38.867
Atomization energy at 0 K (kcal/mol): -2141.0952209951
Atomization energy at 298.15 K (kcal/mol): -2155.606994129
Atomization enthalpy at 298.15 K (kcal/mol): -2169.241509681
Atomization free energy at 298.15 K (kcal/mol): -1983.2585097341