Molecule SMILES: c1c(con1)NC(=O)N
Rotational constants A, B, C (GHz): 5.22529, 0.97812, 0.82458
Dipole moment mu (Debye): 5.6422
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1283.3208
Zero-point vibrational energy (Hartree): 0.102278
Internal energy at 0 K (Hartree): -470.030657
Internal energy at 298.15 K (Hartree): -470.022778
Enthalpy at 298.15 K (Hartree): -470.021834
Free energy at 298.15 K (Hartree): -470.063669
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1419.088385667
Atomization energy at 298.15 K (kcal/mol): -1426.5864907081
Atomization enthalpy at 298.15 K (kcal/mol): -1434.290418701
Atomization free energy at 298.15 K (kcal/mol): -1322.795874599