Molecule SMILES: CC(O)(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.60175, 1.91301, 1.542
Dipole moment mu (Debye): 3.4327
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 886.419
Zero-point vibrational energy (Hartree): 0.117562
Internal energy at 0 K (Hartree): -395.993968
Internal energy at 298.15 K (Hartree): -395.985238
Enthalpy at 298.15 K (Hartree): -395.984294
Free energy at 298.15 K (Hartree): -396.02686
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1436.246991763
Atomization energy at 298.15 K (kcal/mol): -1444.099639389
Atomization enthalpy at 298.15 K (kcal/mol): -1452.397190896
Atomization free energy at 298.15 K (kcal/mol): -1335.89135992