Molecule SMILES: N1C2C=CC3NC2C13
Rotational constants A, B, C (GHz): 3.24959, 3.07428, 2.37268
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 662.2153
Zero-point vibrational energy (Hartree): 0.135332
Internal energy at 0 K (Hartree): -342.72751
Internal energy at 298.15 K (Hartree): -342.722277
Enthalpy at 298.15 K (Hartree): -342.721332
Free energy at 298.15 K (Hartree): -342.756387
Heat capacity at 298.15 K (cal/mol K): 22.899
Atomization energy at 0 K (kcal/mol): -1554.322222748
Atomization energy at 298.15 K (kcal/mol): -1565.2590771091
Atomization enthalpy at 298.15 K (kcal/mol): -1574.148997112
Atomization free energy at 298.15 K (kcal/mol): -1445.325791975