Molecule SMILES: CC1=CNC(=O)N(C1)C
Rotational constants A, B, C (GHz): 2.9845, 1.33966, 0.94081
Dipole moment mu (Debye): 3.2887
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1247.8178
Zero-point vibrational energy (Hartree): 0.15998
Internal energy at 0 K (Hartree): -419.270145
Internal energy at 298.15 K (Hartree): -419.260797
Enthalpy at 298.15 K (Hartree): -419.259852
Free energy at 298.15 K (Hartree): -419.304906
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1853.9640453381
Atomization energy at 298.15 K (kcal/mol): -1864.9843583961
Atomization enthalpy at 298.15 K (kcal/mol): -1875.652638905
Atomization free energy at 298.15 K (kcal/mol): -1725.9057736721