Molecule SMILES: OCCC1CCCC1O
Rotational constants A, B, C (GHz): 3.23011, 0.86506, 0.75956
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1571.369
Zero-point vibrational energy (Hartree): 0.206043
Internal energy at 0 K (Hartree): -425.434637
Internal energy at 298.15 K (Hartree): -425.424464
Enthalpy at 298.15 K (Hartree): -425.42352
Free energy at 298.15 K (Hartree): -425.470658
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -2117.3741257771
Atomization energy at 298.15 K (kcal/mol): -2131.4315823951
Atomization enthalpy at 298.15 K (kcal/mol): -2144.472474433
Atomization free energy at 298.15 K (kcal/mol): -1963.724782073