Molecule SMILES: OC(C#N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.82167, 1.35953, 1.02656
Dipole moment mu (Debye): 1.9856
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1101.4055
Zero-point vibrational energy (Hartree): 0.100202
Internal energy at 0 K (Hartree): -432.844049
Internal energy at 298.15 K (Hartree): -432.835349
Enthalpy at 298.15 K (Hartree): -432.834405
Free energy at 298.15 K (Hartree): -432.87778
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1438.666038958
Atomization energy at 298.15 K (kcal/mol): -1445.6495866191
Atomization enthalpy at 298.15 K (kcal/mol): -1453.353514612
Atomization free energy at 298.15 K (kcal/mol): -1343.080730533