Molecule SMILES: C1C2CNC3=C2N1C=C3
Rotational constants A, B, C (GHz): 3.02379, 2.21605, 1.45907
Dipole moment mu (Debye): 1.6503
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 880.2322
Zero-point vibrational energy (Hartree): 0.139765
Internal energy at 0 K (Hartree): -380.8063
Internal energy at 298.15 K (Hartree): -380.799832
Enthalpy at 298.15 K (Hartree): -380.798888
Free energy at 298.15 K (Hartree): -380.837092
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1699.9156059101
Atomization energy at 298.15 K (kcal/mol): -1710.966666909
Atomization enthalpy at 298.15 K (kcal/mol): -1720.449582917
Atomization free energy at 298.15 K (kcal/mol): -1582.993736467