Molecule SMILES: OC1CNC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.09002, 1.22464, 0.92387
Dipole moment mu (Debye): 3.5262
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1230.6842
Zero-point vibrational energy (Hartree): 0.149401
Internal energy at 0 K (Hartree): -439.12209
Internal energy at 298.15 K (Hartree): -439.1137
Enthalpy at 298.15 K (Hartree): -439.112756
Free energy at 298.15 K (Hartree): -439.155253
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1773.329138838
Atomization energy at 298.15 K (kcal/mol): -1784.062052774
Atomization enthalpy at 298.15 K (kcal/mol): -1794.137964787
Atomization free energy at 298.15 K (kcal/mol): -1651.0056719231