Molecule SMILES: C1CC(=O)C(=C1)C(=O)N
Rotational constants A, B, C (GHz): 2.78645, 1.44364, 0.96215
Dipole moment mu (Debye): 2.8789
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1164.8599
Zero-point vibrational energy (Hartree): 0.125217
Internal energy at 0 K (Hartree): -437.969965
Internal energy at 298.15 K (Hartree): -437.96181
Enthalpy at 298.15 K (Hartree): -437.960866
Free energy at 298.15 K (Hartree): -438.003119
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1678.211952127
Atomization energy at 298.15 K (kcal/mol): -1687.3152251901
Atomization enthalpy at 298.15 K (kcal/mol): -1696.205145193
Atomization free energy at 298.15 K (kcal/mol): -1569.2537994031