Molecule SMILES: CC1=CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.09987, 1.41828, 0.97901
Dipole moment mu (Debye): 5.3788
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1157.8485
Zero-point vibrational energy (Hartree): 0.126589
Internal energy at 0 K (Hartree): -434.134834
Internal energy at 298.15 K (Hartree): -434.126761
Enthalpy at 298.15 K (Hartree): -434.125817
Free energy at 298.15 K (Hartree): -434.167373
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1620.793623609
Atomization energy at 298.15 K (kcal/mol): -1629.947724901
Atomization enthalpy at 298.15 K (kcal/mol): -1638.837644904
Atomization free energy at 298.15 K (kcal/mol): -1511.089362684