Molecule SMILES: CC(O)C1=NN(C)N=N1
Rotational constants A, B, C (GHz): 4.22149, 1.01475, 0.9224
Dipole moment mu (Debye): 3.3646
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1303.5955
Zero-point vibrational energy (Hartree): 0.13589
Internal energy at 0 K (Hartree): -451.317034
Internal energy at 298.15 K (Hartree): -451.307954
Enthalpy at 298.15 K (Hartree): -451.30701
Free energy at 298.15 K (Hartree): -451.352048
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1586.178972151
Atomization energy at 298.15 K (kcal/mol): -1595.589097115
Atomization enthalpy at 298.15 K (kcal/mol): -1605.072013123
Atomization free energy at 298.15 K (kcal/mol): -1471.034208196