Molecule SMILES: C1CNCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.20224, 1.57071, 0.99948
Dipole moment mu (Debye): 5.637
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1189.5715
Zero-point vibrational energy (Hartree): 0.162085
Internal energy at 0 K (Hartree): -419.230112
Internal energy at 298.15 K (Hartree): -419.22165
Enthalpy at 298.15 K (Hartree): -419.220706
Free energy at 298.15 K (Hartree): -419.263078
Heat capacity at 298.15 K (cal/mol K): 32.964
Atomization energy at 0 K (kcal/mol): -1828.8429775411
Atomization energy at 298.15 K (kcal/mol): -1840.419263573
Atomization enthalpy at 298.15 K (kcal/mol): -1851.088171591
Atomization free energy at 298.15 K (kcal/mol): -1699.65832722