Molecule SMILES: c1(nnon1)NC(=O)N
Rotational constants A, B, C (GHz): 5.38743, 1.00846, 0.85243
Dipole moment mu (Debye): 5.5682
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1222.8714
Zero-point vibrational energy (Hartree): 0.077686
Internal energy at 0 K (Hartree): -502.099325
Internal energy at 298.15 K (Hartree): -502.091642
Enthalpy at 298.15 K (Hartree): -502.090698
Free energy at 298.15 K (Hartree): -502.132585
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1164.969830991
Atomization energy at 298.15 K (kcal/mol): -1170.81256729
Atomization enthalpy at 298.15 K (kcal/mol): -1177.330503273
Atomization free energy at 298.15 K (kcal/mol): -1081.587690089