Molecule SMILES: OC1C(CC#N)C1C#N
Rotational constants A, B, C (GHz): 2.35828, 1.24357, 0.97716
Dipole moment mu (Debye): 6.0234
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1199.3535
Zero-point vibrational energy (Hartree): 0.111898
Internal energy at 0 K (Hartree): -416.815019
Internal energy at 298.15 K (Hartree): -416.806111
Enthalpy at 298.15 K (Hartree): -416.805167
Free energy at 298.15 K (Hartree): -416.849552
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1569.053624032
Atomization energy at 298.15 K (kcal/mol): -1576.795830074
Atomization enthalpy at 298.15 K (kcal/mol): -1585.092754072
Atomization free energy at 298.15 K (kcal/mol): -1467.5942038581