Molecule SMILES: CCC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.24805, 1.22415, 1.16043
Dipole moment mu (Debye): 1.9108
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1179.4927
Zero-point vibrational energy (Hartree): 0.184995
Internal energy at 0 K (Hartree): -424.239796
Internal energy at 298.15 K (Hartree): -424.231857
Enthalpy at 298.15 K (Hartree): -424.230913
Free energy at 298.15 K (Hartree): -424.272433
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1995.4522646221
Atomization energy at 298.15 K (kcal/mol): -2009.1344708581
Atomization enthalpy at 298.15 K (kcal/mol): -2020.989370886
Atomization free energy at 298.15 K (kcal/mol): -1853.050392234