Molecule SMILES: C1C2CNC3=CC=C1N23
Rotational constants A, B, C (GHz): 2.76937, 2.41002, 1.48917
Dipole moment mu (Debye): 2.1857
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 871.0707
Zero-point vibrational energy (Hartree): 0.140234
Internal energy at 0 K (Hartree): -380.813353
Internal energy at 298.15 K (Hartree): -380.807129
Enthalpy at 298.15 K (Hartree): -380.806185
Free energy at 298.15 K (Hartree): -380.843609
Heat capacity at 298.15 K (cal/mol K): 26.151
Atomization energy at 0 K (kcal/mol): -1704.341426887
Atomization energy at 298.15 K (kcal/mol): -1715.545600082
Atomization enthalpy at 298.15 K (kcal/mol): -1725.02851609
Atomization free energy at 298.15 K (kcal/mol): -1587.0832126201