Molecule SMILES: OC(CC#N)C#N
Rotational constants A, B, C (GHz): 7.32477, 1.45405, 1.2636
Dipole moment mu (Debye): 1.4164
Isotropic polarizability alpha (Bohr^3): 51.65
HOMO energy (Hartree): -0.3262
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 852.7824
Zero-point vibrational energy (Hartree): 0.077649
Internal energy at 0 K (Hartree): -339.450173
Internal energy at 298.15 K (Hartree): -339.442938
Enthalpy at 298.15 K (Hartree): -339.441994
Free energy at 298.15 K (Hartree): -339.481796
Heat capacity at 298.15 K (cal/mol K): 24.36
Atomization energy at 0 K (kcal/mol): -1148.148197228
Atomization energy at 298.15 K (kcal/mol): -1153.384759833
Atomization enthalpy at 298.15 K (kcal/mol): -1159.310954829
Atomization free energy at 298.15 K (kcal/mol): -1076.487924446