Molecule SMILES: CCCC(C)OCCO
Rotational constants A, B, C (GHz): 1.84922, 0.91622, 0.64634
Dipole moment mu (Debye): 2.2172
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1832.8811
Zero-point vibrational energy (Hartree): 0.226203
Internal energy at 0 K (Hartree): -426.628121
Internal energy at 298.15 K (Hartree): -426.616376
Enthalpy at 298.15 K (Hartree): -426.615432
Free energy at 298.15 K (Hartree): -426.666678
Heat capacity at 298.15 K (cal/mol K): 41.518
Atomization energy at 0 K (kcal/mol): -2238.4444572191
Atomization energy at 298.15 K (kcal/mol): -2253.2925751771
Atomization enthalpy at 298.15 K (kcal/mol): -2267.519459225
Atomization free energy at 298.15 K (kcal/mol): -2073.015514567