Molecule SMILES: OC1C(OC1C#N)C#N
Rotational constants A, B, C (GHz): 3.98643, 1.05644, 0.89624
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.3126
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1200.8134
Zero-point vibrational energy (Hartree): 0.088088
Internal energy at 0 K (Hartree): -452.728729
Internal energy at 298.15 K (Hartree): -452.720283
Enthalpy at 298.15 K (Hartree): -452.719338
Free energy at 298.15 K (Hartree): -452.762945
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1378.5726395731
Atomization energy at 298.15 K (kcal/mol): -1384.827021776
Atomization enthalpy at 298.15 K (kcal/mol): -1391.937326255
Atomization free energy at 298.15 K (kcal/mol): -1290.029237146