Molecule SMILES: C1CN(CC=C1)C(=O)N
Rotational constants A, B, C (GHz): 3.20669, 1.26762, 0.96644
Dipole moment mu (Debye): 3.4426
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1217.5687
Zero-point vibrational energy (Hartree): 0.162012
Internal energy at 0 K (Hartree): -419.259129
Internal energy at 298.15 K (Hartree): -419.250732
Enthalpy at 298.15 K (Hartree): -419.249787
Free energy at 298.15 K (Hartree): -419.292472
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1847.051406194
Atomization energy at 298.15 K (kcal/mol): -1858.668480311
Atomization enthalpy at 298.15 K (kcal/mol): -1869.33676082
Atomization free energy at 298.15 K (kcal/mol): -1718.103326766