Molecule SMILES: CC12C3CC4(O)C(C13)C24
Rotational constants A, B, C (GHz): 3.46144, 1.4915, 1.38591
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1010.3777
Zero-point vibrational energy (Hartree): 0.159649
Internal energy at 0 K (Hartree): -385.846364
Internal energy at 298.15 K (Hartree): -385.838864
Enthalpy at 298.15 K (Hartree): -385.83792
Free energy at 298.15 K (Hartree): -385.877619
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1885.588616411
Atomization energy at 298.15 K (kcal/mol): -1897.7698211191
Atomization enthalpy at 298.15 K (kcal/mol): -1908.438729137
Atomization free energy at 298.15 K (kcal/mol): -1755.946512029