Molecule SMILES: CC(CO)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.97953, 0.99314, 0.85824
Dipole moment mu (Debye): 3.418
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1336.7543
Zero-point vibrational energy (Hartree): 0.148927
Internal energy at 0 K (Hartree): -435.290644
Internal energy at 298.15 K (Hartree): -435.281691
Enthalpy at 298.15 K (Hartree): -435.280747
Free energy at 298.15 K (Hartree): -435.325246
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1718.223180985
Atomization energy at 298.15 K (kcal/mol): -1728.602179845
Atomization enthalpy at 298.15 K (kcal/mol): -1738.678091858
Atomization free energy at 298.15 K (kcal/mol): -1596.442509355