Molecule SMILES: c1c([nH]c(=O)nc1N)N
Rotational constants A, B, C (GHz): 2.05851, 1.84589, 0.97435
Dipole moment mu (Debye): 7.3712
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1131.489
Zero-point vibrational energy (Hartree): 0.115209
Internal energy at 0 K (Hartree): -450.214545
Internal energy at 298.15 K (Hartree): -450.206483
Enthalpy at 298.15 K (Hartree): -450.205539
Free energy at 298.15 K (Hartree): -450.246758
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1522.208822164
Atomization energy at 298.15 K (kcal/mol): -1530.480645802
Atomization enthalpy at 298.15 K (kcal/mol): -1538.7775698
Atomization free energy at 298.15 K (kcal/mol): -1418.677367272