Molecule SMILES: c1c(oc(n1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.21445, 1.1265, 0.88965
Dipole moment mu (Debye): 5.2964
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1209.9513
Zero-point vibrational energy (Hartree): 0.10233
Internal energy at 0 K (Hartree): -470.077586
Internal energy at 298.15 K (Hartree): -470.069392
Enthalpy at 298.15 K (Hartree): -470.068447
Free energy at 298.15 K (Hartree): -470.110466
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1448.536755528
Atomization energy at 298.15 K (kcal/mol): -1455.837195234
Atomization enthalpy at 298.15 K (kcal/mol): -1463.540495718
Atomization free energy at 298.15 K (kcal/mol): -1352.161413272