Molecule SMILES: NC1=NOC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.29807, 1.51904, 1.04091
Dipole moment mu (Debye): 4.5231
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1028.8389
Zero-point vibrational energy (Hartree): 0.077275
Internal energy at 0 K (Hartree): -505.951284
Internal energy at 298.15 K (Hartree): -505.943726
Enthalpy at 298.15 K (Hartree): -505.942782
Free energy at 298.15 K (Hartree): -505.983682
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1232.947880961
Atomization energy at 298.15 K (kcal/mol): -1238.869683394
Atomization enthalpy at 298.15 K (kcal/mol): -1245.387619377
Atomization free energy at 298.15 K (kcal/mol): -1149.385017467