Molecule SMILES: OCC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.78403, 1.29612, 1.16652
Dipole moment mu (Debye): 2.6614
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1094.2138
Zero-point vibrational energy (Hartree): 0.161302
Internal energy at 0 K (Hartree): -422.988001
Internal energy at 298.15 K (Hartree): -422.980654
Enthalpy at 298.15 K (Hartree): -422.97971
Free energy at 298.15 K (Hartree): -423.019799
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1837.7912558811
Atomization energy at 298.15 K (kcal/mol): -1850.0678419571
Atomization enthalpy at 298.15 K (kcal/mol): -1860.736749975
Atomization free energy at 298.15 K (kcal/mol): -1708.233865214