Molecule SMILES: C1C2CCC3CCC3C12
Rotational constants A, B, C (GHz): 2.73396, 1.62576, 1.23088
Dipole moment mu (Debye): 0.2407
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1108.5995
Zero-point vibrational energy (Hartree): 0.210091
Internal energy at 0 K (Hartree): -351.150353
Internal energy at 298.15 K (Hartree): -351.142883
Enthalpy at 298.15 K (Hartree): -351.141939
Free energy at 298.15 K (Hartree): -351.181923
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -2212.335062747
Atomization energy at 298.15 K (kcal/mol): -2228.0899312101
Atomization enthalpy at 298.15 K (kcal/mol): -2241.130823248
Atomization free energy at 298.15 K (kcal/mol): -2056.404723828