Molecule SMILES: C1N2C3C4C2C11CN4C31
Rotational constants A, B, C (GHz): 3.42059, 2.38003, 2.00882
Dipole moment mu (Debye): 1.2297
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 753.3848
Zero-point vibrational energy (Hartree): 0.139531
Internal energy at 0 K (Hartree): -380.704336
Internal energy at 298.15 K (Hartree): -380.69904
Enthalpy at 298.15 K (Hartree): -380.698095
Free energy at 298.15 K (Hartree): -380.73353
Heat capacity at 298.15 K (cal/mol K): 24.008
Atomization energy at 0 K (kcal/mol): -1635.932278234
Atomization energy at 298.15 K (kcal/mol): -1647.7187797811
Atomization enthalpy at 298.15 K (kcal/mol): -1657.20106828
Atomization free energy at 298.15 K (kcal/mol): -1518.007649409