Molecule SMILES: C1C2C1C1OCCCC21
Rotational constants A, B, C (GHz): 2.84719, 1.64968, 1.35944
Dipole moment mu (Debye): 1.2986
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1033.2505
Zero-point vibrational energy (Hartree): 0.185891
Internal energy at 0 K (Hartree): -387.065187
Internal energy at 298.15 K (Hartree): -387.057878
Enthalpy at 298.15 K (Hartree): -387.056933
Free energy at 298.15 K (Hartree): -387.096783
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -2022.559398404
Atomization energy at 298.15 K (kcal/mol): -2036.6375628191
Atomization enthalpy at 298.15 K (kcal/mol): -2048.491835338
Atomization free energy at 298.15 K (kcal/mol): -1879.7603128191