Molecule SMILES: OC1C(C#N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.87832, 1.22483, 1.09604
Dipole moment mu (Debye): 3.5978
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1093.0904
Zero-point vibrational energy (Hartree): 0.087176
Internal energy at 0 K (Hartree): -452.736241
Internal energy at 298.15 K (Hartree): -452.727501
Enthalpy at 298.15 K (Hartree): -452.726557
Free energy at 298.15 K (Hartree): -452.769741
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1383.2864871811
Atomization energy at 298.15 K (kcal/mol): -1389.3563817381
Atomization enthalpy at 298.15 K (kcal/mol): -1396.4673137261
Atomization free energy at 298.15 K (kcal/mol): -1294.29378831