Molecule SMILES: C(=O)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.80766, 2.71085, 1.45743
Dipole moment mu (Debye): 1.6449
Isotropic polarizability alpha (Bohr^3): 49.38
HOMO energy (Hartree): -0.312
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 745.5458
Zero-point vibrational energy (Hartree): 0.053451
Internal energy at 0 K (Hartree): -338.247875
Internal energy at 298.15 K (Hartree): -338.240989
Enthalpy at 298.15 K (Hartree): -338.240045
Free energy at 298.15 K (Hartree): -338.279619
Heat capacity at 298.15 K (cal/mol K): 22.097
Atomization energy at 0 K (kcal/mol): -1021.5470014601
Atomization energy at 298.15 K (kcal/mol): -1025.225459218
Atomization enthalpy at 298.15 K (kcal/mol): -1029.965662204
Atomization free energy at 298.15 K (kcal/mol): -963.3336190391