Molecule SMILES: NC12CN3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.87332, 1.68434, 1.22724
Dipole moment mu (Debye): 4.2209
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 996.5688
Zero-point vibrational energy (Hartree): 0.125953
Internal energy at 0 K (Hartree): -396.858524
Internal energy at 298.15 K (Hartree): -396.851078
Enthalpy at 298.15 K (Hartree): -396.850134
Free energy at 298.15 K (Hartree): -396.89018
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1584.082464582
Atomization energy at 298.15 K (kcal/mol): -1593.630641526
Atomization enthalpy at 298.15 K (kcal/mol): -1602.520561529
Atomization free energy at 298.15 K (kcal/mol): -1474.080136882