Molecule SMILES: C1C2C3C4C(CCN24)N13
Rotational constants A, B, C (GHz): 2.89011, 2.18557, 2.02806
Dipole moment mu (Debye): 0.7449
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 816.8094
Zero-point vibrational energy (Hartree): 0.164264
Internal energy at 0 K (Hartree): -381.998186
Internal energy at 298.15 K (Hartree): -381.992433
Enthalpy at 298.15 K (Hartree): -381.991488
Free energy at 298.15 K (Hartree): -382.027864
Heat capacity at 298.15 K (cal/mol K): 25.595
Atomization energy at 0 K (kcal/mol): -1819.98317797
Atomization energy at 298.15 K (kcal/mol): -1833.2600133921
Atomization enthalpy at 298.15 K (kcal/mol): -1843.928293901
Atomization free energy at 298.15 K (kcal/mol): -1688.9913017291