Molecule SMILES: CC(O)C1=CON=N1
Rotational constants A, B, C (GHz): 4.633, 1.38477, 1.35499
Dipole moment mu (Debye): 2.627
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 936.1158
Zero-point vibrational energy (Hartree): 0.106312
Internal energy at 0 K (Hartree): -415.833411
Internal energy at 298.15 K (Hartree): -415.825933
Enthalpy at 298.15 K (Hartree): -415.824989
Free energy at 298.15 K (Hartree): -415.865798
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1347.7669677451
Atomization energy at 298.15 K (kcal/mol): -1355.5167038951
Atomization enthalpy at 298.15 K (kcal/mol): -1363.2212593971
Atomization free energy at 298.15 K (kcal/mol): -1253.83200799