Molecule SMILES: CC(C=O)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.08153, 1.30374, 0.98913
Dipole moment mu (Debye): 5.79
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1161.4021
Zero-point vibrational energy (Hartree): 0.124797
Internal energy at 0 K (Hartree): -434.078329
Internal energy at 298.15 K (Hartree): -434.070091
Enthalpy at 298.15 K (Hartree): -434.069147
Free energy at 298.15 K (Hartree): -434.112451
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1585.3362275641
Atomization energy at 298.15 K (kcal/mol): -1594.386789871
Atomization enthalpy at 298.15 K (kcal/mol): -1603.276709874
Atomization free energy at 298.15 K (kcal/mol): -1476.6253133861