Molecule SMILES: CC(O)C1=CC(N)=CN1
Rotational constants A, B, C (GHz): 3.77339, 1.00579, 0.81923
Dipole moment mu (Debye): 0.7062
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1397.2819
Zero-point vibrational energy (Hartree): 0.159903
Internal energy at 0 K (Hartree): -419.238513
Internal energy at 298.15 K (Hartree): -419.229068
Enthalpy at 298.15 K (Hartree): -419.228123
Free energy at 298.15 K (Hartree): -419.272736
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1834.1146806501
Atomization energy at 298.15 K (kcal/mol): -1845.074125335
Atomization enthalpy at 298.15 K (kcal/mol): -1855.742405844
Atomization free energy at 298.15 K (kcal/mol): -1705.7188091421