Molecule SMILES: C1C2C1C1=CC=NN21
Rotational constants A, B, C (GHz): 5.38993, 2.16696, 1.80977
Dipole moment mu (Debye): 2.8783
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 720.9435
Zero-point vibrational energy (Hartree): 0.1104
Internal energy at 0 K (Hartree): -341.531815
Internal energy at 298.15 K (Hartree): -341.526347
Enthalpy at 298.15 K (Hartree): -341.525403
Free energy at 298.15 K (Hartree): -341.561209
Heat capacity at 298.15 K (cal/mol K): 21.977
Atomization energy at 0 K (kcal/mol): -1431.864468907
Atomization energy at 298.15 K (kcal/mol): -1440.8767531651
Atomization enthalpy at 298.15 K (kcal/mol): -1448.581308667
Atomization free energy at 298.15 K (kcal/mol): -1336.5634220591