Molecule SMILES: C1C=C(C(=O)O1)NC=O
Rotational constants A, B, C (GHz): 3.29632, 1.25178, 0.91245
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1175.8196
Zero-point vibrational energy (Hartree): 0.102188
Internal energy at 0 K (Hartree): -473.901479
Internal energy at 298.15 K (Hartree): -473.893952
Enthalpy at 298.15 K (Hartree): -473.893008
Free energy at 298.15 K (Hartree): -473.934043
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1498.903137904
Atomization energy at 298.15 K (kcal/mol): -1506.622753622
Atomization enthalpy at 298.15 K (kcal/mol): -1514.326681615
Atomization free energy at 298.15 K (kcal/mol): -1402.68969297