Molecule SMILES: CC12C3C4C5C(C1N35)N24
Rotational constants A, B, C (GHz): 3.46158, 2.01122, 2.0044
Dipole moment mu (Debye): 0.3462
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 800.8738
Zero-point vibrational energy (Hartree): 0.13813
Internal energy at 0 K (Hartree): -380.726366
Internal energy at 298.15 K (Hartree): -380.720423
Enthalpy at 298.15 K (Hartree): -380.719479
Free energy at 298.15 K (Hartree): -380.756302
Heat capacity at 298.15 K (cal/mol K): 25.187
Atomization energy at 0 K (kcal/mol): -1649.756301504
Atomization energy at 298.15 K (kcal/mol): -1661.1368047281
Atomization enthalpy at 298.15 K (kcal/mol): -1670.619720736
Atomization free energy at 298.15 K (kcal/mol): -1532.2972843571