Molecule SMILES: CC12CN3C1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.19483, 1.57425, 1.23293
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1053.8887
Zero-point vibrational energy (Hartree): 0.159683
Internal energy at 0 K (Hartree): -381.938968
Internal energy at 298.15 K (Hartree): -381.931375
Enthalpy at 298.15 K (Hartree): -381.930431
Free energy at 298.15 K (Hartree): -381.970651
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1782.823350008
Atomization energy at 298.15 K (kcal/mol): -1794.9455688701
Atomization enthalpy at 298.15 K (kcal/mol): -1805.614476888
Atomization free energy at 298.15 K (kcal/mol): -1653.089629312