Molecule SMILES: OC12CC3C4C(CC13)C24
Rotational constants A, B, C (GHz): 2.72424, 2.03026, 1.78361
Dipole moment mu (Debye): 1.2355
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 873.1717
Zero-point vibrational energy (Hartree): 0.162685
Internal energy at 0 K (Hartree): -385.879393
Internal energy at 298.15 K (Hartree): -385.873051
Enthalpy at 298.15 K (Hartree): -385.872107
Free energy at 298.15 K (Hartree): -385.909515
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1906.314611172
Atomization energy at 298.15 K (kcal/mol): -1919.2224713021
Atomization enthalpy at 298.15 K (kcal/mol): -1929.89137932
Atomization free energy at 298.15 K (kcal/mol): -1775.961539093