Molecule SMILES: OCCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.91016, 0.93003, 0.85156
Dipole moment mu (Debye): 1.3405
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1422.4967
Zero-point vibrational energy (Hartree): 0.182868
Internal energy at 0 K (Hartree): -424.212405
Internal energy at 298.15 K (Hartree): -424.203393
Enthalpy at 298.15 K (Hartree): -424.202449
Free energy at 298.15 K (Hartree): -424.246483
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1978.2641656031
Atomization energy at 298.15 K (kcal/mol): -1991.273054682
Atomization enthalpy at 298.15 K (kcal/mol): -2003.12795471
Atomization free energy at 298.15 K (kcal/mol): -1836.7665336841