Molecule SMILES: OC1CC23CCCC12O3
Rotational constants A, B, C (GHz): 2.89279, 1.57764, 1.35948
Dipole moment mu (Debye): 1.9
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1018.9561
Zero-point vibrational energy (Hartree): 0.160152
Internal energy at 0 K (Hartree): -422.990392
Internal energy at 298.15 K (Hartree): -422.982687
Enthalpy at 298.15 K (Hartree): -422.981743
Free energy at 298.15 K (Hartree): -423.022211
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1839.2916299001
Atomization energy at 298.15 K (kcal/mol): -1851.3435677541
Atomization enthalpy at 298.15 K (kcal/mol): -1862.012475772
Atomization free energy at 298.15 K (kcal/mol): -1709.7474169221