Molecule SMILES: OCCCOCC1CO1
Rotational constants A, B, C (GHz): 7.78618, 0.45306, 0.44224
Dipole moment mu (Debye): 3.4781
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 2429.7203
Zero-point vibrational energy (Hartree): 0.179818
Internal energy at 0 K (Hartree): -461.316585
Internal energy at 298.15 K (Hartree): -461.305929
Enthalpy at 298.15 K (Hartree): -461.304985
Free energy at 298.15 K (Hartree): -461.354359
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1906.9622004601
Atomization energy at 298.15 K (kcal/mol): -1918.938837234
Atomization enthalpy at 298.15 K (kcal/mol): -1930.793737262
Atomization free energy at 298.15 K (kcal/mol): -1767.527818133