Molecule SMILES: CN1CCNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.32478, 1.21242, 0.92851
Dipole moment mu (Debye): 5.911
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1258.2172
Zero-point vibrational energy (Hartree): 0.161809
Internal energy at 0 K (Hartree): -419.244961
Internal energy at 298.15 K (Hartree): -419.23629
Enthalpy at 298.15 K (Hartree): -419.235346
Free energy at 298.15 K (Hartree): -419.278558
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1838.160858682
Atomization energy at 298.15 K (kcal/mol): -1849.605995333
Atomization enthalpy at 298.15 K (kcal/mol): -1860.274903351
Atomization free energy at 298.15 K (kcal/mol): -1709.37216654