Molecule SMILES: C1C(=O)CC(=O)C=C1N
Rotational constants A, B, C (GHz): 1.92997, 1.75009, 0.96509
Dipole moment mu (Debye): 5.7584
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1165.4259
Zero-point vibrational energy (Hartree): 0.124565
Internal energy at 0 K (Hartree): -437.950857
Internal energy at 298.15 K (Hartree): -437.942663
Enthalpy at 298.15 K (Hartree): -437.941719
Free energy at 298.15 K (Hartree): -437.983815
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1666.221510155
Atomization energy at 298.15 K (kcal/mol): -1675.300310367
Atomization enthalpy at 298.15 K (kcal/mol): -1684.19023037
Atomization free energy at 298.15 K (kcal/mol): -1557.140365667