Molecule SMILES: CC(C=O)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.68114, 1.09163, 0.96042
Dipole moment mu (Debye): 2.099
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1215.7408
Zero-point vibrational energy (Hartree): 0.125162
Internal energy at 0 K (Hartree): -434.104536
Internal energy at 298.15 K (Hartree): -434.09617
Enthalpy at 298.15 K (Hartree): -434.095226
Free energy at 298.15 K (Hartree): -434.139044
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1601.781355927
Atomization energy at 298.15 K (kcal/mol): -1610.751597082
Atomization enthalpy at 298.15 K (kcal/mol): -1619.641517085
Atomization free energy at 298.15 K (kcal/mol): -1493.312660223