Molecule SMILES: CC(O)C1=NC(N)=CN1
Rotational constants A, B, C (GHz): 3.73083, 1.07029, 0.8565
Dipole moment mu (Debye): 2.4874
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1331.4191
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -435.307098
Internal energy at 298.15 K (Hartree): -435.297954
Enthalpy at 298.15 K (Hartree): -435.297009
Free energy at 298.15 K (Hartree): -435.340991
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1728.548214071
Atomization energy at 298.15 K (kcal/mol): -1738.807358712
Atomization enthalpy at 298.15 K (kcal/mol): -1748.882643216
Atomization free energy at 298.15 K (kcal/mol): -1606.32263856