Molecule SMILES: C1C(=CC(=O)C1=O)N
Rotational constants A, B, C (GHz): 3.79006, 1.78154, 1.22109
Dipole moment mu (Debye): 8.0803
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 907.4447
Zero-point vibrational energy (Hartree): 0.095433
Internal energy at 0 K (Hartree): -398.654194
Internal energy at 298.15 K (Hartree): -398.646691
Enthalpy at 298.15 K (Hartree): -398.645747
Free energy at 298.15 K (Hartree): -398.68643
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1384.2534785501
Atomization energy at 298.15 K (kcal/mol): -1391.09960174
Atomization enthalpy at 298.15 K (kcal/mol): -1398.211161237
Atomization free energy at 298.15 K (kcal/mol): -1297.217352741