Molecule SMILES: OCC(O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.53072, 1.05861, 0.93874
Dipole moment mu (Debye): 1.0494
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1284.0389
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -460.106485
Internal energy at 298.15 K (Hartree): -460.097599
Enthalpy at 298.15 K (Hartree): -460.096655
Free energy at 298.15 K (Hartree): -460.140386
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1775.4651794741
Atomization energy at 298.15 K (kcal/mol): -1786.77540169
Atomization enthalpy at 298.15 K (kcal/mol): -1797.444309708
Atomization free energy at 298.15 K (kcal/mol): -1646.971416562