Molecule SMILES: CC(O)C1=NC(C)=NN1
Rotational constants A, B, C (GHz): 3.88898, 1.05826, 0.86161
Dipole moment mu (Debye): 1.9414
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1345.0961
Zero-point vibrational energy (Hartree): 0.148104
Internal energy at 0 K (Hartree): -435.307358
Internal energy at 298.15 K (Hartree): -435.298196
Enthalpy at 298.15 K (Hartree): -435.297252
Free energy at 298.15 K (Hartree): -435.341696
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1728.7113664111
Atomization energy at 298.15 K (kcal/mol): -1738.9592158901
Atomization enthalpy at 298.15 K (kcal/mol): -1749.035127903
Atomization free energy at 298.15 K (kcal/mol): -1606.765032405