Molecule SMILES: c1cnc([nH]1)CNC=O
Rotational constants A, B, C (GHz): 3.79147, 1.17111, 0.95547
Dipole moment mu (Debye): 2.2328
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1188.5838
Zero-point vibrational energy (Hartree): 0.1273
Internal energy at 0 K (Hartree): -434.135971
Internal energy at 298.15 K (Hartree): -434.128098
Enthalpy at 298.15 K (Hartree): -434.127153
Free energy at 298.15 K (Hartree): -434.168939
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1621.507101342
Atomization energy at 298.15 K (kcal/mol): -1630.786704434
Atomization enthalpy at 298.15 K (kcal/mol): -1639.675996928
Atomization free energy at 298.15 K (kcal/mol): -1512.0720417781