Molecule SMILES: CC12CC3CC4C1C2N34
Rotational constants A, B, C (GHz): 3.33909, 1.78423, 1.54724
Dipole moment mu (Debye): 1.6404
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 942.9453
Zero-point vibrational energy (Hartree): 0.173915
Internal energy at 0 K (Hartree): -365.965994
Internal energy at 298.15 K (Hartree): -365.959237
Enthalpy at 298.15 K (Hartree): -365.958293
Free energy at 298.15 K (Hartree): -365.996587
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1948.3865795861
Atomization energy at 298.15 K (kcal/mol): -1961.9225762251
Atomization enthalpy at 298.15 K (kcal/mol): -1973.184480248
Atomization free energy at 298.15 K (kcal/mol): -1811.5915001131