Molecule SMILES: c1c(=O)cc([nH]c1N)N
Rotational constants A, B, C (GHz): 1.92237, 1.82804, 0.9407
Dipole moment mu (Debye): 7.1588
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1180.1325
Zero-point vibrational energy (Hartree): 0.127134
Internal energy at 0 K (Hartree): -434.127506
Internal energy at 298.15 K (Hartree): -434.119415
Enthalpy at 298.15 K (Hartree): -434.118471
Free energy at 298.15 K (Hartree): -434.159682
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1616.195237657
Atomization energy at 298.15 K (kcal/mol): -1625.338043787
Atomization enthalpy at 298.15 K (kcal/mol): -1634.22796379
Atomization free energy at 298.15 K (kcal/mol): -1506.263190965