Molecule SMILES: CCC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.2375, 1.31926, 1.18069
Dipole moment mu (Debye): 1.1831
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1151.371
Zero-point vibrational energy (Hartree): 0.183875
Internal energy at 0 K (Hartree): -424.212724
Internal energy at 298.15 K (Hartree): -424.204551
Enthalpy at 298.15 K (Hartree): -424.203607
Free energy at 298.15 K (Hartree): -424.245449
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1978.4643409741
Atomization energy at 298.15 K (kcal/mol): -1991.999710104
Atomization enthalpy at 298.15 K (kcal/mol): -2003.854610132
Atomization free energy at 298.15 K (kcal/mol): -1836.117689378