Molecule SMILES: CNC1(CC1N)C#N
Rotational constants A, B, C (GHz): 2.50145, 1.86798, 1.31185
Dipole moment mu (Debye): 5.1952
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 985.2412
Zero-point vibrational energy (Hartree): 0.142525
Internal energy at 0 K (Hartree): -360.022722
Internal energy at 298.15 K (Hartree): -360.014106
Enthalpy at 298.15 K (Hartree): -360.013162
Free energy at 298.15 K (Hartree): -360.055575
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1590.623618398
Atomization energy at 298.15 K (kcal/mol): -1600.3255350471
Atomization enthalpy at 298.15 K (kcal/mol): -1609.809078564
Atomization free energy at 298.15 K (kcal/mol): -1477.128575604