Molecule SMILES: C1C2C3C4C5CC1(C24)C35
Rotational constants A, B, C (GHz): 3.15373, 2.3709, 1.94744
Dipole moment mu (Debye): 0.0433
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 801.1715
Zero-point vibrational energy (Hartree): 0.163009
Internal energy at 0 K (Hartree): -348.644394
Internal energy at 298.15 K (Hartree): -348.638929
Enthalpy at 298.15 K (Hartree): -348.637985
Free energy at 298.15 K (Hartree): -348.673662
Heat capacity at 298.15 K (cal/mol K): 25.495
Atomization energy at 0 K (kcal/mol): -1895.526476444
Atomization energy at 298.15 K (kcal/mol): -1908.9852894761
Atomization enthalpy at 298.15 K (kcal/mol): -1919.654197494
Atomization free energy at 298.15 K (kcal/mol): -1764.893535351