Molecule SMILES: OCC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.17136, 1.4355, 1.24965
Dipole moment mu (Debye): 2.294
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1063.591
Zero-point vibrational energy (Hartree): 0.160404
Internal energy at 0 K (Hartree): -423.009793
Internal energy at 298.15 K (Hartree): -423.002027
Enthalpy at 298.15 K (Hartree): -423.001083
Free energy at 298.15 K (Hartree): -423.041903
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1851.4659320091
Atomization energy at 298.15 K (kcal/mol): -1863.479591814
Atomization enthalpy at 298.15 K (kcal/mol): -1874.148499832
Atomization free energy at 298.15 K (kcal/mol): -1722.10432415