Molecule SMILES: OCC12CC(C1)C(O)C2
Rotational constants A, B, C (GHz): 3.29615, 1.16481, 1.06768
Dipole moment mu (Debye): 1.5706
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1208.7278
Zero-point vibrational energy (Hartree): 0.183563
Internal energy at 0 K (Hartree): -424.209439
Internal energy at 298.15 K (Hartree): -424.200834
Enthalpy at 298.15 K (Hartree): -424.19989
Free energy at 298.15 K (Hartree): -424.242425
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1976.402973909
Atomization energy at 298.15 K (kcal/mol): -1989.667259151
Atomization enthalpy at 298.15 K (kcal/mol): -2001.522159179
Atomization free energy at 298.15 K (kcal/mol): -1834.2201021621