Molecule SMILES: CC1N2CC3C2C13C
Rotational constants A, B, C (GHz): 2.85445, 2.52002, 1.74243
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 841.0501
Zero-point vibrational energy (Hartree): 0.165926
Internal energy at 0 K (Hartree): -327.857177
Internal energy at 298.15 K (Hartree): -327.849787
Enthalpy at 298.15 K (Hartree): -327.848842
Free energy at 298.15 K (Hartree): -327.888237
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1783.950983681
Atomization energy at 298.15 K (kcal/mol): -1796.20058687
Atomization enthalpy at 298.15 K (kcal/mol): -1806.869494888
Atomization free energy at 298.15 K (kcal/mol): -1656.576069316