Molecule SMILES: CCCC(CC)OCC
Rotational constants A, B, C (GHz): 1.68494, 0.98425, 0.66193
Dipole moment mu (Debye): 0.8985
Isotropic polarizability alpha (Bohr^3): 93.84
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1857.7678
Zero-point vibrational energy (Hartree): 0.249179
Internal energy at 0 K (Hartree): -390.703106
Internal energy at 298.15 K (Hartree): -390.69083
Enthalpy at 298.15 K (Hartree): -390.689886
Free energy at 298.15 K (Hartree): -390.741928
Heat capacity at 298.15 K (cal/mol K): 43.26
Atomization energy at 0 K (kcal/mol): -2421.8314524331
Atomization energy at 298.15 K (kcal/mol): -2438.1240961091
Atomization enthalpy at 298.15 K (kcal/mol): -2453.536972167
Atomization free energy at 298.15 K (kcal/mol): -2243.453861566