Molecule SMILES: C1C2C3C4C5C2C(C13)N45
Rotational constants A, B, C (GHz): 3.6727, 2.07314, 2.0536
Dipole moment mu (Debye): 1.8702
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 780.0345
Zero-point vibrational energy (Hartree): 0.153008
Internal energy at 0 K (Hartree): -364.766899
Internal energy at 298.15 K (Hartree): -364.761776
Enthalpy at 298.15 K (Hartree): -364.760831
Free energy at 298.15 K (Hartree): -364.795985
Heat capacity at 298.15 K (cal/mol K): 23.75
Atomization energy at 0 K (kcal/mol): -1823.7952951451
Atomization energy at 298.15 K (kcal/mol): -1836.5795360021
Atomization enthalpy at 298.15 K (kcal/mol): -1846.654820506
Atomization free energy at 298.15 K (kcal/mol): -1699.425521381