Molecule SMILES: C1C2C3C4C5C(C1N34)N25
Rotational constants A, B, C (GHz): 2.86352, 2.69819, 2.28454
Dipole moment mu (Debye): 0.0926
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 727.0209
Zero-point vibrational energy (Hartree): 0.141748
Internal energy at 0 K (Hartree): -380.840776
Internal energy at 298.15 K (Hartree): -380.83586
Enthalpy at 298.15 K (Hartree): -380.834916
Free energy at 298.15 K (Hartree): -380.869706
Heat capacity at 298.15 K (cal/mol K): 22.698
Atomization energy at 0 K (kcal/mol): -1721.5496061941
Atomization energy at 298.15 K (kcal/mol): -1733.5745611611
Atomization enthalpy at 298.15 K (kcal/mol): -1743.057477169
Atomization free energy at 298.15 K (kcal/mol): -1603.4593149931