Molecule SMILES: CC12CC3C4CC4N1C23
Rotational constants A, B, C (GHz): 3.25123, 1.64605, 1.52339
Dipole moment mu (Debye): 1.1785
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 975.0774
Zero-point vibrational energy (Hartree): 0.173021
Internal energy at 0 K (Hartree): -365.952498
Internal energy at 298.15 K (Hartree): -365.945458
Enthalpy at 298.15 K (Hartree): -365.944514
Free energy at 298.15 K (Hartree): -365.98342
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1939.9177181221
Atomization energy at 298.15 K (kcal/mol): -1953.2761297141
Atomization enthalpy at 298.15 K (kcal/mol): -1964.538033737
Atomization free energy at 298.15 K (kcal/mol): -1803.3290891101