Molecule SMILES: C1C2C3C4C(C5C1N45)N23
Rotational constants A, B, C (GHz): 2.96826, 2.48302, 1.8964
Dipole moment mu (Debye): 0.7947
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 780.572
Zero-point vibrational energy (Hartree): 0.140423
Internal energy at 0 K (Hartree): -380.773851
Internal energy at 298.15 K (Hartree): -380.768352
Enthalpy at 298.15 K (Hartree): -380.767408
Free energy at 298.15 K (Hartree): -380.803273
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1679.553566369
Atomization energy at 298.15 K (kcal/mol): -1691.2126835891
Atomization enthalpy at 298.15 K (kcal/mol): -1700.695599597
Atomization free energy at 298.15 K (kcal/mol): -1561.7720095961