Molecule SMILES: c1c2c([nH]c1N)[nH]nn2
Rotational constants A, B, C (GHz): 5.41436, 1.27247, 1.034
Dipole moment mu (Debye): 6.1
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1064.2675
Zero-point vibrational energy (Hartree): 0.104524
Internal energy at 0 K (Hartree): -429.040958
Internal energy at 298.15 K (Hartree): -429.033823
Enthalpy at 298.15 K (Hartree): -429.032878
Free energy at 298.15 K (Hartree): -429.072194
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1401.3530988
Atomization energy at 298.15 K (kcal/mol): -1409.318070537
Atomization enthalpy at 298.15 K (kcal/mol): -1417.021371021
Atomization free energy at 298.15 K (kcal/mol): -1303.8419652541