Molecule SMILES: CC(CO)C1=CON=N1
Rotational constants A, B, C (GHz): 3.78466, 0.97408, 0.82965
Dipole moment mu (Debye): 2.6364
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1347.0433
Zero-point vibrational energy (Hartree): 0.134974
Internal energy at 0 K (Hartree): -455.119613
Internal energy at 298.15 K (Hartree): -455.110834
Enthalpy at 298.15 K (Hartree): -455.10989
Free energy at 298.15 K (Hartree): -455.153862
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1623.1706277011
Atomization energy at 298.15 K (kcal/mol): -1632.770260383
Atomization enthalpy at 298.15 K (kcal/mol): -1642.253176391
Atomization free energy at 298.15 K (kcal/mol): -1507.9060095271