Molecule SMILES: CCCCC(C)OCC
Rotational constants A, B, C (GHz): 2.16584, 0.70869, 0.56031
Dipole moment mu (Debye): 0.9451
Isotropic polarizability alpha (Bohr^3): 94.41
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 2134.9538
Zero-point vibrational energy (Hartree): 0.249104
Internal energy at 0 K (Hartree): -390.705366
Internal energy at 298.15 K (Hartree): -390.693105
Enthalpy at 298.15 K (Hartree): -390.692161
Free energy at 298.15 K (Hartree): -390.744403
Heat capacity at 298.15 K (cal/mol K): 43.198
Atomization energy at 0 K (kcal/mol): -2423.2496227731
Atomization energy at 298.15 K (kcal/mol): -2439.5516790841
Atomization enthalpy at 298.15 K (kcal/mol): -2454.964555142
Atomization free energy at 298.15 K (kcal/mol): -2245.006946341