Molecule SMILES: OCC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.4393, 1.34473, 1.274
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1057.8993
Zero-point vibrational energy (Hartree): 0.161513
Internal energy at 0 K (Hartree): -422.990993
Internal energy at 298.15 K (Hartree): -422.983712
Enthalpy at 298.15 K (Hartree): -422.982767
Free energy at 298.15 K (Hartree): -423.022765
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1839.6687628091
Atomization energy at 298.15 K (kcal/mol): -1851.9867644791
Atomization enthalpy at 298.15 K (kcal/mol): -1862.6550449881
Atomization free energy at 298.15 K (kcal/mol): -1710.095056908