Molecule SMILES: CC12C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 3.00833, 2.66611, 1.85974
Dipole moment mu (Debye): 1.102
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 764.2162
Zero-point vibrational energy (Hartree): 0.12918
Internal energy at 0 K (Hartree): -346.490719
Internal energy at 298.15 K (Hartree): -346.483814
Enthalpy at 298.15 K (Hartree): -346.482869
Free energy at 298.15 K (Hartree): -346.521242
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1566.6088489681
Atomization energy at 298.15 K (kcal/mol): -1576.4971357901
Atomization enthalpy at 298.15 K (kcal/mol): -1585.387055793
Atomization free energy at 298.15 K (kcal/mol): -1459.005488175