Molecule SMILES: C1C=C(NC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.84993, 1.35672, 0.92578
Dipole moment mu (Debye): 5.0411
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1175.6041
Zero-point vibrational energy (Hartree): 0.114072
Internal energy at 0 K (Hartree): -454.015278
Internal energy at 298.15 K (Hartree): -454.007246
Enthalpy at 298.15 K (Hartree): -454.006302
Free energy at 298.15 K (Hartree): -454.048782
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1558.0420961001
Atomization energy at 298.15 K (kcal/mol): -1566.333372517
Atomization enthalpy at 298.15 K (kcal/mol): -1574.630296515
Atomization free energy at 298.15 K (kcal/mol): -1455.680945493