Molecule SMILES: C1C2C3CC4CCC13C24
Rotational constants A, B, C (GHz): 2.94697, 2.04768, 1.65188
Dipole moment mu (Debye): 0.2357
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3572
Electronic spatial extent r2 (Bohr^2): 913.0531
Zero-point vibrational energy (Hartree): 0.187486
Internal energy at 0 K (Hartree): -349.920099
Internal energy at 298.15 K (Hartree): -349.913898
Enthalpy at 298.15 K (Hartree): -349.912953
Free energy at 298.15 K (Hartree): -349.950159
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -2068.191225375
Atomization energy at 298.15 K (kcal/mol): -2082.9652972711
Atomization enthalpy at 298.15 K (kcal/mol): -2094.81956979
Atomization free energy at 298.15 K (kcal/mol): -1924.684309638