Molecule SMILES: C1CC11CC2CCCC12
Rotational constants A, B, C (GHz): 3.25315, 1.30622, 1.10263
Dipole moment mu (Debye): 0.2205
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1207.4189
Zero-point vibrational energy (Hartree): 0.208375
Internal energy at 0 K (Hartree): -351.148063
Internal energy at 298.15 K (Hartree): -351.140018
Enthalpy at 298.15 K (Hartree): -351.139074
Free energy at 298.15 K (Hartree): -351.181545
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -2210.898067137
Atomization energy at 298.15 K (kcal/mol): -2226.2921179251
Atomization enthalpy at 298.15 K (kcal/mol): -2239.333009963
Atomization free energy at 298.15 K (kcal/mol): -2056.1675254261