Molecule SMILES: CC1CCN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.03184, 1.0006, 0.85266
Dipole moment mu (Debye): 3.8943
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1377.9426
Zero-point vibrational energy (Hartree): 0.172747
Internal energy at 0 K (Hartree): -403.200147
Internal energy at 298.15 K (Hartree): -403.191635
Enthalpy at 298.15 K (Hartree): -403.190691
Free energy at 298.15 K (Hartree): -403.233316
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1958.6438417001
Atomization energy at 298.15 K (kcal/mol): -1971.0779325351
Atomization enthalpy at 298.15 K (kcal/mol): -1982.339836558
Atomization free energy at 298.15 K (kcal/mol): -1823.209201739