Molecule SMILES: C1C2CN3N=CC=C3N12
Rotational constants A, B, C (GHz): 4.0141, 1.68967, 1.30218
Dipole moment mu (Debye): 2.6923
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 938.6169
Zero-point vibrational energy (Hartree): 0.128907
Internal energy at 0 K (Hartree): -396.920111
Internal energy at 298.15 K (Hartree): -396.913882
Enthalpy at 298.15 K (Hartree): -396.912937
Free energy at 298.15 K (Hartree): -396.950651
Heat capacity at 298.15 K (cal/mol K): 25.127
Atomization energy at 0 K (kcal/mol): -1622.728861365
Atomization energy at 298.15 K (kcal/mol): -1633.040716762
Atomization enthalpy at 298.15 K (kcal/mol): -1641.930009256
Atomization free energy at 298.15 K (kcal/mol): -1512.026233621