Molecule SMILES: N#CC12CC3C1N3C2
Rotational constants A, B, C (GHz): 5.02321, 1.78163, 1.62536
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 788.3729
Zero-point vibrational energy (Hartree): 0.109146
Internal energy at 0 K (Hartree): -341.528093
Internal energy at 298.15 K (Hartree): -341.522091
Enthalpy at 298.15 K (Hartree): -341.521147
Free energy at 298.15 K (Hartree): -341.558108
Heat capacity at 298.15 K (cal/mol K): 23.536
Atomization energy at 0 K (kcal/mol): -1429.528880409
Atomization energy at 298.15 K (kcal/mol): -1438.206074861
Atomization enthalpy at 298.15 K (kcal/mol): -1445.910630363
Atomization free energy at 298.15 K (kcal/mol): -1334.61751665