Molecule SMILES: C1C2CCC3C4CC23C14
Rotational constants A, B, C (GHz): 2.71211, 2.09977, 1.54433
Dipole moment mu (Debye): 0.4789
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 941.3837
Zero-point vibrational energy (Hartree): 0.185464
Internal energy at 0 K (Hartree): -349.794494
Internal energy at 298.15 K (Hartree): -349.788028
Enthalpy at 298.15 K (Hartree): -349.787084
Free energy at 298.15 K (Hartree): -349.82468
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1989.37295743
Atomization energy at 298.15 K (kcal/mol): -2003.9807394411
Atomization enthalpy at 298.15 K (kcal/mol): -2015.835639469
Atomization free energy at 298.15 K (kcal/mol): -1845.9451078271