Molecule SMILES: OC12C3CC4C(CC13)C24
Rotational constants A, B, C (GHz): 2.66687, 1.86111, 1.76521
Dipole moment mu (Debye): 1.3492
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 901.733
Zero-point vibrational energy (Hartree): 0.162596
Internal energy at 0 K (Hartree): -385.889713
Internal energy at 298.15 K (Hartree): -385.883115
Enthalpy at 298.15 K (Hartree): -385.882171
Free energy at 298.15 K (Hartree): -385.920102
Heat capacity at 298.15 K (cal/mol K): 28.644
Atomization energy at 0 K (kcal/mol): -1912.790504052
Atomization energy at 298.15 K (kcal/mol): -1925.537721878
Atomization enthalpy at 298.15 K (kcal/mol): -1936.206629896
Atomization free energy at 298.15 K (kcal/mol): -1782.604976876