Molecule SMILES: c1nc(c(o1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.85973, 1.57889, 1.01828
Dipole moment mu (Debye): 1.8308
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1071.4079
Zero-point vibrational energy (Hartree): 0.102366
Internal energy at 0 K (Hartree): -470.0824
Internal energy at 298.15 K (Hartree): -470.074241
Enthalpy at 298.15 K (Hartree): -470.073297
Free energy at 298.15 K (Hartree): -470.115209
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1451.557583854
Atomization energy at 298.15 K (kcal/mol): -1458.879986375
Atomization enthalpy at 298.15 K (kcal/mol): -1466.5839143681
Atomization free energy at 298.15 K (kcal/mol): -1355.137688459