Molecule SMILES: C12C3C4C5C(C1N35)N24
Rotational constants A, B, C (GHz): 3.56043, 3.53728, 3.53675
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 545.8545
Zero-point vibrational energy (Hartree): 0.110756
Internal energy at 0 K (Hartree): -341.426123
Internal energy at 298.15 K (Hartree): -341.421836
Enthalpy at 298.15 K (Hartree): -341.420892
Free energy at 298.15 K (Hartree): -341.4542
Heat capacity at 298.15 K (cal/mol K): 18.796
Atomization energy at 0 K (kcal/mol): -1365.5417876791
Atomization energy at 298.15 K (kcal/mol): -1375.2951600661
Atomization enthalpy at 298.15 K (kcal/mol): -1382.999715568
Atomization free energy at 298.15 K (kcal/mol): -1269.4143114781