Molecule SMILES: CC(O)(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 1.97383, 1.61862, 1.12829
Dipole moment mu (Debye): 5.2864
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1109.3359
Zero-point vibrational energy (Hartree): 0.122401
Internal energy at 0 K (Hartree): -434.077239
Internal energy at 298.15 K (Hartree): -434.067439
Enthalpy at 298.15 K (Hartree): -434.066495
Free energy at 298.15 K (Hartree): -434.111619
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1584.6522427541
Atomization energy at 298.15 K (kcal/mol): -1592.722636003
Atomization enthalpy at 298.15 K (kcal/mol): -1601.612556006
Atomization free energy at 298.15 K (kcal/mol): -1476.1032258981