Molecule SMILES: CN1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.95177, 1.49649, 1.19272
Dipole moment mu (Debye): 5.452
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 995.7891
Zero-point vibrational energy (Hartree): 0.143798
Internal energy at 0 K (Hartree): -363.899792
Internal energy at 298.15 K (Hartree): -363.89227
Enthalpy at 298.15 K (Hartree): -363.891326
Free energy at 298.15 K (Hartree): -363.931566
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1674.359046867
Atomization energy at 298.15 K (kcal/mol): -1684.748085871
Atomization enthalpy at 298.15 K (kcal/mol): -1694.231629388
Atomization free energy at 298.15 K (kcal/mol): -1560.547112028