Molecule SMILES: N#CC12NC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.58703, 1.58877, 1.365
Dipole moment mu (Debye): 3.9331
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 930.2007
Zero-point vibrational energy (Hartree): 0.114601
Internal energy at 0 K (Hartree): -379.623918
Internal energy at 298.15 K (Hartree): -379.617381
Enthalpy at 298.15 K (Hartree): -379.616437
Free energy at 298.15 K (Hartree): -379.654639
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1585.811879386
Atomization energy at 298.15 K (kcal/mol): -1595.0425367761
Atomization enthalpy at 298.15 K (kcal/mol): -1603.339460774
Atomization free energy at 298.15 K (kcal/mol): -1482.216418576