Molecule SMILES: CC12CCC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.51658, 2.23527, 1.54986
Dipole moment mu (Debye): 0.0988
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 944.6455
Zero-point vibrational energy (Hartree): 0.185201
Internal energy at 0 K (Hartree): -349.925275
Internal energy at 298.15 K (Hartree): -349.918254
Enthalpy at 298.15 K (Hartree): -349.91731
Free energy at 298.15 K (Hartree): -349.956099
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -2071.439211959
Atomization energy at 298.15 K (kcal/mol): -2085.6987264751
Atomization enthalpy at 298.15 K (kcal/mol): -2097.553626503
Atomization free energy at 298.15 K (kcal/mol): -1928.4117130981