Molecule SMILES: CC(O)C1=CC(N)=NN1
Rotational constants A, B, C (GHz): 3.98904, 1.01061, 0.83072
Dipole moment mu (Debye): 1.7731
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1365.1395
Zero-point vibrational energy (Hartree): 0.148963
Internal energy at 0 K (Hartree): -435.288619
Internal energy at 298.15 K (Hartree): -435.279568
Enthalpy at 298.15 K (Hartree): -435.278624
Free energy at 298.15 K (Hartree): -435.32245
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1716.9524752601
Atomization energy at 298.15 K (kcal/mol): -1727.2699782381
Atomization enthalpy at 298.15 K (kcal/mol): -1737.345890251
Atomization free energy at 298.15 K (kcal/mol): -1594.6879941911