Molecule SMILES: CC12C3CC4N1C4(C)C23
Rotational constants A, B, C (GHz): 2.67657, 1.81613, 1.44471
Dipole moment mu (Debye): 1.5766
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1008.7367
Zero-point vibrational energy (Hartree): 0.171557
Internal energy at 0 K (Hartree): -365.975864
Internal energy at 298.15 K (Hartree): -365.968079
Enthalpy at 298.15 K (Hartree): -365.967135
Free energy at 298.15 K (Hartree): -366.007523
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1954.580093416
Atomization energy at 298.15 K (kcal/mol): -1967.4710108031
Atomization enthalpy at 298.15 K (kcal/mol): -1978.732914826
Atomization free energy at 298.15 K (kcal/mol): -1818.4539385371