Molecule SMILES: c1nc(c(o1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.82412, 1.59299, 1.0194
Dipole moment mu (Debye): 2.3593
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1071.9398
Zero-point vibrational energy (Hartree): 0.102556
Internal energy at 0 K (Hartree): -470.079226
Internal energy at 298.15 K (Hartree): -470.071125
Enthalpy at 298.15 K (Hartree): -470.070181
Free energy at 298.15 K (Hartree): -470.11184
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1449.565870288
Atomization energy at 298.15 K (kcal/mol): -1456.924668331
Atomization enthalpy at 298.15 K (kcal/mol): -1464.628596324
Atomization free energy at 298.15 K (kcal/mol): -1353.023610638