Molecule SMILES: C1CC(=O)C=C1C(=O)N
Rotational constants A, B, C (GHz): 3.79778, 1.04756, 0.82946
Dipole moment mu (Debye): 5.6705
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1305.8557
Zero-point vibrational energy (Hartree): 0.124194
Internal energy at 0 K (Hartree): -437.960237
Internal energy at 298.15 K (Hartree): -437.951407
Enthalpy at 298.15 K (Hartree): -437.950463
Free energy at 298.15 K (Hartree): -437.995116
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1672.1075445751
Atomization energy at 298.15 K (kcal/mol): -1680.7872490631
Atomization enthalpy at 298.15 K (kcal/mol): -1689.677169066
Atomization free energy at 298.15 K (kcal/mol): -1564.231844876