Molecule SMILES: CCCCC(C)OC
Rotational constants A, B, C (GHz): 3.76117, 0.83774, 0.71955
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1682.3476
Zero-point vibrational energy (Hartree): 0.22094
Internal energy at 0 K (Hartree): -351.411601
Internal energy at 298.15 K (Hartree): -351.400711
Enthalpy at 298.15 K (Hartree): -351.399767
Free energy at 298.15 K (Hartree): -351.448161
Heat capacity at 298.15 K (cal/mol K): 38.209
Atomization energy at 0 K (kcal/mol): -2143.1001122501
Atomization energy at 298.15 K (kcal/mol): -2157.5961976591
Atomization enthalpy at 298.15 K (kcal/mol): -2171.230713211
Atomization free energy at 298.15 K (kcal/mol): -1985.8011762021