Molecule SMILES: N#CC12CN3CCC1C23
Rotational constants A, B, C (GHz): 4.16644, 1.32118, 1.19181
Dipole moment mu (Debye): 4.1187
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1045.0161
Zero-point vibrational energy (Hartree): 0.139188
Internal energy at 0 K (Hartree): -380.847466
Internal energy at 298.15 K (Hartree): -380.84061
Enthalpy at 298.15 K (Hartree): -380.839666
Free energy at 298.15 K (Hartree): -380.878654
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1725.747641404
Atomization energy at 298.15 K (kcal/mol): -1736.5552289111
Atomization enthalpy at 298.15 K (kcal/mol): -1746.038144919
Atomization free energy at 298.15 K (kcal/mol): -1609.074265525