Molecule SMILES: c1nc(=O)c(c(o1)N)N
Rotational constants A, B, C (GHz): 2.43282, 1.9107, 1.07551
Dipole moment mu (Debye): 5.5127
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1025.4644
Zero-point vibrational energy (Hartree): 0.102971
Internal energy at 0 K (Hartree): -470.054512
Internal energy at 298.15 K (Hartree): -470.04673
Enthalpy at 298.15 K (Hartree): -470.045786
Free energy at 298.15 K (Hartree): -470.08663
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1434.057612862
Atomization energy at 298.15 K (kcal/mol): -1441.616586276
Atomization enthalpy at 298.15 K (kcal/mol): -1449.320514269
Atomization free energy at 298.15 K (kcal/mol): -1337.204108748