Molecule SMILES: C1C2C3C4C5C(C4N12)N35
Rotational constants A, B, C (GHz): 3.73517, 2.00275, 1.9319
Dipole moment mu (Debye): 1.0066
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 786.5828
Zero-point vibrational energy (Hartree): 0.140006
Internal energy at 0 K (Hartree): -380.770121
Internal energy at 298.15 K (Hartree): -380.764664
Enthalpy at 298.15 K (Hartree): -380.76372
Free energy at 298.15 K (Hartree): -380.799531
Heat capacity at 298.15 K (cal/mol K): 24.312
Atomization energy at 0 K (kcal/mol): -1677.2129577991
Atomization energy at 298.15 K (kcal/mol): -1688.8984303971
Atomization enthalpy at 298.15 K (kcal/mol): -1698.381346405
Atomization free energy at 298.15 K (kcal/mol): -1559.4238709181