Molecule SMILES: C12C3C4C5C(C1N25)N34
Rotational constants A, B, C (GHz): 4.28266, 3.15494, 2.89242
Dipole moment mu (Debye): 0.1204
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 567.921
Zero-point vibrational energy (Hartree): 0.110887
Internal energy at 0 K (Hartree): -341.489485
Internal energy at 298.15 K (Hartree): -341.485028
Enthalpy at 298.15 K (Hartree): -341.484084
Free energy at 298.15 K (Hartree): -341.517694
Heat capacity at 298.15 K (cal/mol K): 19.627
Atomization energy at 0 K (kcal/mol): -1405.3020129371
Atomization energy at 298.15 K (kcal/mol): -1414.9487087941
Atomization enthalpy at 298.15 K (kcal/mol): -1422.653264296
Atomization free energy at 298.15 K (kcal/mol): -1309.2573679241