Molecule SMILES: c1nc(on1)NC(=O)N
Rotational constants A, B, C (GHz): 5.29398, 1.04533, 0.87809
Dipole moment mu (Debye): 5.2742
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1214.668
Zero-point vibrational energy (Hartree): 0.090856
Internal energy at 0 K (Hartree): -486.100992
Internal energy at 298.15 K (Hartree): -486.093285
Enthalpy at 298.15 K (Hartree): -486.092341
Free energy at 298.15 K (Hartree): -486.134263
Heat capacity at 298.15 K (cal/mol K): 27.54
Atomization energy at 0 K (kcal/mol): -1314.620059838
Atomization energy at 298.15 K (kcal/mol): -1321.336916174
Atomization enthalpy at 298.15 K (kcal/mol): -1328.447848162
Atomization free energy at 298.15 K (kcal/mol): -1224.867447568