Molecule SMILES: N1C2C3C1C1N=CN3C21
Rotational constants A, B, C (GHz): 3.87461, 2.09199, 1.81787
Dipole moment mu (Debye): 2.1933
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 772.5094
Zero-point vibrational energy (Hartree): 0.129587
Internal energy at 0 K (Hartree): -396.861324
Internal energy at 298.15 K (Hartree): -396.856125
Enthalpy at 298.15 K (Hartree): -396.85518
Free energy at 298.15 K (Hartree): -396.890566
Heat capacity at 298.15 K (cal/mol K): 23.058
Atomization energy at 0 K (kcal/mol): -1585.839489782
Atomization energy at 298.15 K (kcal/mol): -1596.7976794491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.686971943
Atomization free energy at 298.15 K (kcal/mol): -1474.322355356