Molecule SMILES: CC1=CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.45914, 1.26945, 0.96606
Dipole moment mu (Debye): 2.3102
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1197.7799
Zero-point vibrational energy (Hartree): 0.138284
Internal energy at 0 K (Hartree): -418.068048
Internal energy at 298.15 K (Hartree): -418.059868
Enthalpy at 298.15 K (Hartree): -418.058924
Free energy at 298.15 K (Hartree): -418.100785
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1727.488978879
Atomization energy at 298.15 K (kcal/mol): -1737.465116961
Atomization enthalpy at 298.15 K (kcal/mol): -1746.948032969
Atomization free energy at 298.15 K (kcal/mol): -1611.531590769