Molecule SMILES: C1NC1C1=CC=NN1
Rotational constants A, B, C (GHz): 6.09242, 1.46052, 1.27879
Dipole moment mu (Debye): 3.8451
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 933.8267
Zero-point vibrational energy (Hartree): 0.122675
Internal energy at 0 K (Hartree): -358.836224
Internal energy at 298.15 K (Hartree): -358.829698
Enthalpy at 298.15 K (Hartree): -358.828754
Free energy at 298.15 K (Hartree): -358.867285
Heat capacity at 298.15 K (cal/mol K): 24.552
Atomization energy at 0 K (kcal/mol): -1473.93706483
Atomization energy at 298.15 K (kcal/mol): -1483.1733698011
Atomization enthalpy at 298.15 K (kcal/mol): -1491.470921308
Atomization free energy at 298.15 K (kcal/mol): -1372.68848768