Molecule SMILES: CC1CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.78263, 1.37999, 1.0655
Dipole moment mu (Debye): 2.9838
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1166.0928
Zero-point vibrational energy (Hartree): 0.162493
Internal energy at 0 K (Hartree): -419.263885
Internal energy at 298.15 K (Hartree): -419.255497
Enthalpy at 298.15 K (Hartree): -419.254553
Free energy at 298.15 K (Hartree): -419.296858
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1850.0358389981
Atomization energy at 298.15 K (kcal/mol): -1861.658560696
Atomization enthalpy at 298.15 K (kcal/mol): -1872.327468714
Atomization free energy at 298.15 K (kcal/mol): -1720.85558124