Molecule SMILES: OCC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 3.65559, 1.28733, 1.13357
Dipole moment mu (Debye): 2.4045
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1119.857
Zero-point vibrational energy (Hartree): 0.159836
Internal energy at 0 K (Hartree): -422.985602
Internal energy at 298.15 K (Hartree): -422.97774
Enthalpy at 298.15 K (Hartree): -422.976796
Free energy at 298.15 K (Hartree): -423.017985
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1836.28586179
Atomization energy at 298.15 K (kcal/mol): -1848.2392807311
Atomization enthalpy at 298.15 K (kcal/mol): -1858.908188749
Atomization free energy at 298.15 K (kcal/mol): -1707.095563888