Molecule SMILES: C1C(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 3.8377, 2.64831, 1.74746
Dipole moment mu (Debye): 3.7521
Isotropic polarizability alpha (Bohr^3): 49.18
HOMO energy (Hartree): -0.3402
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 659.7904
Zero-point vibrational energy (Hartree): 0.05428
Internal energy at 0 K (Hartree): -338.214346
Internal energy at 298.15 K (Hartree): -338.208157
Enthalpy at 298.15 K (Hartree): -338.207212
Free energy at 298.15 K (Hartree): -338.244541
Heat capacity at 298.15 K (cal/mol K): 21.125
Atomization energy at 0 K (kcal/mol): -1000.507252199
Atomization energy at 298.15 K (kcal/mol): -1004.6230837301
Atomization enthalpy at 298.15 K (kcal/mol): -1009.362659207
Atomization free energy at 298.15 K (kcal/mol): -941.321858337