Molecule SMILES: c1nc(=O)c(no1)CO
Rotational constants A, B, C (GHz): 2.77359, 1.53123, 0.9926
Dipole moment mu (Debye): 1.382
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1085.2381
Zero-point vibrational energy (Hartree): 0.088421
Internal energy at 0 K (Hartree): -489.863346
Internal energy at 298.15 K (Hartree): -489.855533
Enthalpy at 298.15 K (Hartree): -489.854589
Free energy at 298.15 K (Hartree): -489.896359
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1326.370165863
Atomization energy at 298.15 K (kcal/mol): -1333.021133754
Atomization enthalpy at 298.15 K (kcal/mol): -1340.132065742
Atomization free energy at 298.15 K (kcal/mol): -1236.815846437