Molecule SMILES: OCCC1CCCO1
Rotational constants A, B, C (GHz): 5.5244, 1.00072, 0.89392
Dipole moment mu (Debye): 1.3663
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1310.1675
Zero-point vibrational energy (Hartree): 0.177834
Internal energy at 0 K (Hartree): -386.144456
Internal energy at 298.15 K (Hartree): -386.135705
Enthalpy at 298.15 K (Hartree): -386.13476
Free energy at 298.15 K (Hartree): -386.179
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1839.47360751
Atomization energy at 298.15 K (kcal/mol): -1851.757096185
Atomization enthalpy at 298.15 K (kcal/mol): -1863.019000208
Atomization free energy at 298.15 K (kcal/mol): -1707.39551319