Molecule SMILES: c1c(c[nH]c(=O)c1N)N
Rotational constants A, B, C (GHz): 3.16337, 1.36647, 0.95635
Dipole moment mu (Debye): 3.4992
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1165.1069
Zero-point vibrational energy (Hartree): 0.127235
Internal energy at 0 K (Hartree): -434.137263
Internal energy at 298.15 K (Hartree): -434.129202
Enthalpy at 298.15 K (Hartree): -434.128258
Free energy at 298.15 K (Hartree): -434.169315
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1622.31784297
Atomization energy at 298.15 K (kcal/mol): -1631.47947437
Atomization enthalpy at 298.15 K (kcal/mol): -1640.369394373
Atomization free energy at 298.15 K (kcal/mol): -1512.307985162