Molecule SMILES: N#CC1C=CC2CN12
Rotational constants A, B, C (GHz): 4.26313, 1.921, 1.55261
Dipole moment mu (Debye): 4.0808
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 802.3141
Zero-point vibrational energy (Hartree): 0.108974
Internal energy at 0 K (Hartree): -341.568633
Internal energy at 298.15 K (Hartree): -341.562289
Enthalpy at 298.15 K (Hartree): -341.561345
Free energy at 298.15 K (Hartree): -341.599124
Heat capacity at 298.15 K (cal/mol K): 24.298
Atomization energy at 0 K (kcal/mol): -1454.968095269
Atomization energy at 298.15 K (kcal/mol): -1463.4306816431
Atomization enthalpy at 298.15 K (kcal/mol): -1471.135237145
Atomization free energy at 298.15 K (kcal/mol): -1360.355425794