Molecule SMILES: N#CC12NC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.97946, 1.6103, 1.40638
Dipole moment mu (Debye): 3.7412
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 887.7888
Zero-point vibrational energy (Hartree): 0.103282
Internal energy at 0 K (Hartree): -395.628965
Internal energy at 298.15 K (Hartree): -395.622909
Enthalpy at 298.15 K (Hartree): -395.621965
Free energy at 298.15 K (Hartree): -395.65939
Heat capacity at 298.15 K (cal/mol K): 24.471
Atomization energy at 0 K (kcal/mol): -1440.374745965
Atomization energy at 298.15 K (kcal/mol): -1449.018054931
Atomization enthalpy at 298.15 K (kcal/mol): -1456.721982924
Atomization free energy at 298.15 K (kcal/mol): -1342.970916458