Molecule SMILES: OC1(CC1(O)C#N)C#N
Rotational constants A, B, C (GHz): 2.09382, 1.71781, 1.11901
Dipole moment mu (Debye): 6.0902
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1043.8556
Zero-point vibrational energy (Hartree): 0.08622
Internal energy at 0 K (Hartree): -452.727649
Internal energy at 298.15 K (Hartree): -452.718704
Enthalpy at 298.15 K (Hartree): -452.71776
Free energy at 298.15 K (Hartree): -452.761095
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1377.8949298531
Atomization energy at 298.15 K (kcal/mol): -1383.836185065
Atomization enthalpy at 298.15 K (kcal/mol): -1390.947117053
Atomization free energy at 298.15 K (kcal/mol): -1288.868345496