Molecule SMILES: N1C2C1C1C3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.70096, 1.98897, 1.90623
Dipole moment mu (Debye): 2.9078
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 792.8579
Zero-point vibrational energy (Hartree): 0.140069
Internal energy at 0 K (Hartree): -380.769027
Internal energy at 298.15 K (Hartree): -380.76355
Enthalpy at 298.15 K (Hartree): -380.762606
Free energy at 298.15 K (Hartree): -380.798466
Heat capacity at 298.15 K (cal/mol K): 24.472
Atomization energy at 0 K (kcal/mol): -1676.526462953
Atomization energy at 298.15 K (kcal/mol): -1688.1993853711
Atomization enthalpy at 298.15 K (kcal/mol): -1697.682301379
Atomization free energy at 298.15 K (kcal/mol): -1558.7555738331