Molecule SMILES: C1C=Cn2c1nc(n2)N
Rotational constants A, B, C (GHz): 5.21117, 1.33243, 1.06919
Dipole moment mu (Debye): 2.026
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1063.7333
Zero-point vibrational energy (Hartree): 0.11626
Internal energy at 0 K (Hartree): -413.023162
Internal energy at 298.15 K (Hartree): -413.016302
Enthalpy at 298.15 K (Hartree): -413.015357
Free energy at 298.15 K (Hartree): -413.054187
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1538.79011998
Atomization energy at 298.15 K (kcal/mol): -1547.816836945
Atomization enthalpy at 298.15 K (kcal/mol): -1556.113133434
Atomization free energy at 298.15 K (kcal/mol): -1434.769208068