Molecule SMILES: OC1(COC1C#N)C#N
Rotational constants A, B, C (GHz): 2.84778, 1.27983, 1.12862
Dipole moment mu (Debye): 3.1591
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.3061
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1069.9666
Zero-point vibrational energy (Hartree): 0.087508
Internal energy at 0 K (Hartree): -452.725187
Internal energy at 298.15 K (Hartree): -452.716601
Enthalpy at 298.15 K (Hartree): -452.715657
Free energy at 298.15 K (Hartree): -452.759193
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1376.3500026951
Atomization energy at 298.15 K (kcal/mol): -1382.5165336381
Atomization enthalpy at 298.15 K (kcal/mol): -1389.6274656261
Atomization free energy at 298.15 K (kcal/mol): -1287.674823378