Molecule SMILES: OC1C(O)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.15643, 1.45992, 1.19926
Dipole moment mu (Debye): 4.4027
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1054.0666
Zero-point vibrational energy (Hartree): 0.087525
Internal energy at 0 K (Hartree): -452.735698
Internal energy at 298.15 K (Hartree): -452.72698
Enthalpy at 298.15 K (Hartree): -452.726035
Free energy at 298.15 K (Hartree): -452.769111
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1382.9457497941
Atomization energy at 298.15 K (kcal/mol): -1389.029449549
Atomization enthalpy at 298.15 K (kcal/mol): -1396.139754028
Atomization free energy at 298.15 K (kcal/mol): -1293.89845764