Molecule SMILES: C1C2C3C4C2C11CN4C31
Rotational constants A, B, C (GHz): 3.28192, 2.37619, 1.97826
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 777.0691
Zero-point vibrational energy (Hartree): 0.151346
Internal energy at 0 K (Hartree): -364.675226
Internal energy at 298.15 K (Hartree): -364.669851
Enthalpy at 298.15 K (Hartree): -364.668907
Free energy at 298.15 K (Hartree): -364.704455
Heat capacity at 298.15 K (cal/mol K): 24.723
Atomization energy at 0 K (kcal/mol): -1766.2696625881
Atomization energy at 298.15 K (kcal/mol): -1778.8957711771
Atomization enthalpy at 298.15 K (kcal/mol): -1788.97168319
Atomization free energy at 298.15 K (kcal/mol): -1641.9896226111