Molecule SMILES: C1C=Cc2n1nc(n2)N
Rotational constants A, B, C (GHz): 5.20534, 1.33463, 1.07051
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1062.0062
Zero-point vibrational energy (Hartree): 0.116705
Internal energy at 0 K (Hartree): -413.024796
Internal energy at 298.15 K (Hartree): -413.017961
Enthalpy at 298.15 K (Hartree): -413.017017
Free energy at 298.15 K (Hartree): -413.055887
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1539.815469686
Atomization energy at 298.15 K (kcal/mol): -1548.857874376
Atomization enthalpy at 298.15 K (kcal/mol): -1557.154798374
Atomization free energy at 298.15 K (kcal/mol): -1435.835973368