Molecule SMILES: NC1C2N3CC3C12C#N
Rotational constants A, B, C (GHz): 2.69652, 1.53814, 1.19441
Dipole moment mu (Debye): 4.2741
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1042.8987
Zero-point vibrational energy (Hartree): 0.125232
Internal energy at 0 K (Hartree): -396.837105
Internal energy at 298.15 K (Hartree): -396.82933
Enthalpy at 298.15 K (Hartree): -396.828386
Free energy at 298.15 K (Hartree): -396.869205
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1570.641849311
Atomization energy at 298.15 K (kcal/mol): -1579.9835757941
Atomization enthalpy at 298.15 K (kcal/mol): -1588.873495797
Atomization free energy at 298.15 K (kcal/mol): -1460.918135607