Molecule SMILES: C1C=Cc2c([nH]nn2)N1
Rotational constants A, B, C (GHz): 3.75294, 1.6294, 1.15906
Dipole moment mu (Debye): 5.0147
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 986.4299
Zero-point vibrational energy (Hartree): 0.116803
Internal energy at 0 K (Hartree): -412.988486
Internal energy at 298.15 K (Hartree): -412.981791
Enthalpy at 298.15 K (Hartree): -412.980847
Free energy at 298.15 K (Hartree): -413.019597
Heat capacity at 298.15 K (cal/mol K): 26.253
Atomization energy at 0 K (kcal/mol): -1517.0306178961
Atomization energy at 298.15 K (kcal/mol): -1526.160873846
Atomization enthalpy at 298.15 K (kcal/mol): -1534.457797844
Atomization free energy at 298.15 K (kcal/mol): -1413.063671758