Molecule SMILES: OC12CC3C1OCC3C2
Rotational constants A, B, C (GHz): 2.90359, 1.74625, 1.60368
Dipole moment mu (Debye): 2.668
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 925.732
Zero-point vibrational energy (Hartree): 0.162143
Internal energy at 0 K (Hartree): -423.01734
Internal energy at 298.15 K (Hartree): -423.010502
Enthalpy at 298.15 K (Hartree): -423.009558
Free energy at 298.15 K (Hartree): -423.04808
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1856.201742432
Atomization energy at 298.15 K (kcal/mol): -1868.797730589
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4666386071
Atomization free energy at 298.15 K (kcal/mol): -1725.9804472431