Molecule SMILES: C1C2C3C4C5C(C5N24)N13
Rotational constants A, B, C (GHz): 3.28305, 2.43648, 2.16097
Dipole moment mu (Debye): 0.3028
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 738.1513
Zero-point vibrational energy (Hartree): 0.140489
Internal energy at 0 K (Hartree): -380.767895
Internal energy at 298.15 K (Hartree): -380.762791
Enthalpy at 298.15 K (Hartree): -380.761846
Free energy at 298.15 K (Hartree): -380.796956
Heat capacity at 298.15 K (cal/mol K): 23.305
Atomization energy at 0 K (kcal/mol): -1675.8161227651
Atomization energy at 298.15 K (kcal/mol): -1687.7231060401
Atomization enthalpy at 298.15 K (kcal/mol): -1697.205394539
Atomization free energy at 298.15 K (kcal/mol): -1557.8080352431