Molecule SMILES: CC(O)CC1=CNC=N1
Rotational constants A, B, C (GHz): 4.34146, 0.92323, 0.79138
Dipole moment mu (Debye): 2.9591
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1443.2905
Zero-point vibrational energy (Hartree): 0.160141
Internal energy at 0 K (Hartree): -419.249584
Internal energy at 298.15 K (Hartree): -419.240594
Enthalpy at 298.15 K (Hartree): -419.239649
Free energy at 298.15 K (Hartree): -419.284093
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1841.0618327891
Atomization energy at 298.15 K (kcal/mol): -1852.306794069
Atomization enthalpy at 298.15 K (kcal/mol): -1862.975074578
Atomization free energy at 298.15 K (kcal/mol): -1712.8454288551