Molecule SMILES: C1C2CCC3N4CC23C14
Rotational constants A, B, C (GHz): 2.75021, 2.12314, 1.54213
Dipole moment mu (Debye): 2.3075
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 922.2428
Zero-point vibrational energy (Hartree): 0.173141
Internal energy at 0 K (Hartree): -365.808884
Internal energy at 298.15 K (Hartree): -365.802343
Enthalpy at 298.15 K (Hartree): -365.801399
Free energy at 298.15 K (Hartree): -365.839138
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1849.798640596
Atomization energy at 298.15 K (kcal/mol): -1863.4701791791
Atomization enthalpy at 298.15 K (kcal/mol): -1874.732083202
Atomization free energy at 298.15 K (kcal/mol): -1712.7908355721