Molecule SMILES: C1C=CC(=O)CN1
Rotational constants A, B, C (GHz): 4.91161, 2.59324, 1.78744
Dipole moment mu (Debye): 3.2258
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 682.8781
Zero-point vibrational energy (Hartree): 0.115692
Internal energy at 0 K (Hartree): -324.595399
Internal energy at 298.15 K (Hartree): -324.589355
Enthalpy at 298.15 K (Hartree): -324.588411
Free energy at 298.15 K (Hartree): -324.625302
Heat capacity at 298.15 K (cal/mol K): 22.725
Atomization energy at 0 K (kcal/mol): -1387.540370692
Atomization energy at 298.15 K (kcal/mol): -1396.190582257
Atomization enthalpy at 298.15 K (kcal/mol): -1403.895765268
Atomization free energy at 298.15 K (kcal/mol): -1295.052446691