Molecule SMILES: c1cc(oc(=O)c1N)N
Rotational constants A, B, C (GHz): 3.24934, 1.415, 0.98771
Dipole moment mu (Debye): 3.9688
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1125.7049
Zero-point vibrational energy (Hartree): 0.113904
Internal energy at 0 K (Hartree): -454.01111
Internal energy at 298.15 K (Hartree): -454.003078
Enthalpy at 298.15 K (Hartree): -454.002134
Free energy at 298.15 K (Hartree): -454.04327
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1555.426638588
Atomization energy at 298.15 K (kcal/mol): -1563.7179150051
Atomization enthalpy at 298.15 K (kcal/mol): -1572.014839003
Atomization free energy at 298.15 K (kcal/mol): -1452.222115885