Molecule SMILES: CC(O)C1=C(C)NC=N1
Rotational constants A, B, C (GHz): 2.5146, 1.32871, 1.02837
Dipole moment mu (Debye): 4.9068
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1225.461
Zero-point vibrational energy (Hartree): 0.159593
Internal energy at 0 K (Hartree): -419.257196
Internal energy at 298.15 K (Hartree): -419.247838
Enthalpy at 298.15 K (Hartree): -419.246894
Free energy at 298.15 K (Hartree): -419.292118
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1845.8384312971
Atomization energy at 298.15 K (kcal/mol): -1856.852469265
Atomization enthalpy at 298.15 K (kcal/mol): -1867.521377283
Atomization free energy at 298.15 K (kcal/mol): -1717.8811885801