Molecule SMILES: O=C1C(CC1C#N)C#N
Rotational constants A, B, C (GHz): 3.89164, 1.02862, 0.87764
Dipole moment mu (Debye): 2.6047
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1229.7196
Zero-point vibrational energy (Hartree): 0.08862
Internal energy at 0 K (Hartree): -415.631813
Internal energy at 298.15 K (Hartree): -415.62365
Enthalpy at 298.15 K (Hartree): -415.622706
Free energy at 298.15 K (Hartree): -415.665991
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1454.4328300921
Atomization energy at 298.15 K (kcal/mol): -1460.865424851
Atomization enthalpy at 298.15 K (kcal/mol): -1467.976356839
Atomization free energy at 298.15 K (kcal/mol): -1366.1216059951