Molecule SMILES: C1OC11C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.78186, 1.68096, 1.53821
Dipole moment mu (Debye): 1.9269
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 896.8565
Zero-point vibrational energy (Hartree): 0.137652
Internal energy at 0 K (Hartree): -384.615773
Internal energy at 298.15 K (Hartree): -384.609628
Enthalpy at 298.15 K (Hartree): -384.608684
Free energy at 298.15 K (Hartree): -384.646007
Heat capacity at 298.15 K (cal/mol K): 26.36
Atomization energy at 0 K (kcal/mol): -1741.233308506
Atomization energy at 298.15 K (kcal/mol): -1752.487682421
Atomization enthalpy at 298.15 K (kcal/mol): -1761.970598429
Atomization free energy at 298.15 K (kcal/mol): -1624.321479207