Molecule SMILES: CCCCOC(C)CO
Rotational constants A, B, C (GHz): 3.69939, 0.56526, 0.52449
Dipole moment mu (Debye): 2.3291
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 2230.4489
Zero-point vibrational energy (Hartree): 0.226432
Internal energy at 0 K (Hartree): -426.627811
Internal energy at 298.15 K (Hartree): -426.61606
Enthalpy at 298.15 K (Hartree): -426.615116
Free energy at 298.15 K (Hartree): -426.666189
Heat capacity at 298.15 K (cal/mol K): 41.384
Atomization energy at 0 K (kcal/mol): -2238.2499294291
Atomization energy at 298.15 K (kcal/mol): -2253.094282333
Atomization enthalpy at 298.15 K (kcal/mol): -2267.321166381
Atomization free energy at 298.15 K (kcal/mol): -2072.708662666