Molecule SMILES: OC1C2CC3C2COC13
Rotational constants A, B, C (GHz): 2.80402, 1.87562, 1.50704
Dipole moment mu (Debye): 0.4519
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 929.6715
Zero-point vibrational energy (Hartree): 0.162838
Internal energy at 0 K (Hartree): -423.010555
Internal energy at 298.15 K (Hartree): -423.003863
Enthalpy at 298.15 K (Hartree): -423.002919
Free energy at 298.15 K (Hartree): -423.041209
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1851.9440938671
Atomization energy at 298.15 K (kcal/mol): -1864.6316983381
Atomization enthalpy at 298.15 K (kcal/mol): -1875.300606356
Atomization free energy at 298.15 K (kcal/mol): -1721.6688329041