Molecule SMILES: CN1CC=CNC(=O)C1
Rotational constants A, B, C (GHz): 2.24564, 1.64376, 1.00645
Dipole moment mu (Debye): 3.0362
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1182.7603
Zero-point vibrational energy (Hartree): 0.161225
Internal energy at 0 K (Hartree): -419.231753
Internal energy at 298.15 K (Hartree): -419.223328
Enthalpy at 298.15 K (Hartree): -419.222384
Free energy at 298.15 K (Hartree): -419.264856
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1829.87271981
Atomization energy at 298.15 K (kcal/mol): -1841.472223675
Atomization enthalpy at 298.15 K (kcal/mol): -1852.141131693
Atomization free energy at 298.15 K (kcal/mol): -1700.774038222