Molecule SMILES: CC(O)C1=CNC(C)=N1
Rotational constants A, B, C (GHz): 3.36616, 1.03986, 0.92852
Dipole moment mu (Debye): 4.7969
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1343.0185
Zero-point vibrational energy (Hartree): 0.15938
Internal energy at 0 K (Hartree): -419.260088
Internal energy at 298.15 K (Hartree): -419.25063
Enthalpy at 298.15 K (Hartree): -419.249686
Free energy at 298.15 K (Hartree): -419.295267
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1847.653187325
Atomization energy at 298.15 K (kcal/mol): -1858.604474393
Atomization enthalpy at 298.15 K (kcal/mol): -1869.273382411
Atomization free energy at 298.15 K (kcal/mol): -1719.857214421