Molecule SMILES: C1CC11C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.66052, 1.65363, 1.52642
Dipole moment mu (Debye): 0.1121
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 939.8189
Zero-point vibrational energy (Hartree): 0.161548
Internal energy at 0 K (Hartree): -348.691144
Internal energy at 298.15 K (Hartree): -348.684731
Enthalpy at 298.15 K (Hartree): -348.683787
Free energy at 298.15 K (Hartree): -348.721528
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1924.8625221941
Atomization energy at 298.15 K (kcal/mol): -1937.7264566941
Atomization enthalpy at 298.15 K (kcal/mol): -1948.395364712
Atomization free energy at 298.15 K (kcal/mol): -1794.929881145