Molecule SMILES: C1OC23C4C5C4C12CC35
Rotational constants A, B, C (GHz): 3.21494, 2.16858, 1.91399
Dipole moment mu (Debye): 1.6969
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 795.61
Zero-point vibrational energy (Hartree): 0.138065
Internal energy at 0 K (Hartree): -384.553074
Internal energy at 298.15 K (Hartree): -384.547279
Enthalpy at 298.15 K (Hartree): -384.546335
Free energy at 298.15 K (Hartree): -384.582732
Heat capacity at 298.15 K (cal/mol K): 25.501
Atomization energy at 0 K (kcal/mol): -1701.889121715
Atomization energy at 298.15 K (kcal/mol): -1713.3631237801
Atomization enthalpy at 298.15 K (kcal/mol): -1722.846039788
Atomization free energy at 298.15 K (kcal/mol): -1584.615847232