Molecule SMILES: C1C(O1)(CC#N)CC#N
Rotational constants A, B, C (GHz): 1.96954, 1.60874, 1.03585
Dipole moment mu (Debye): 7.9059
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.3026
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1138.0378
Zero-point vibrational energy (Hartree): 0.111299
Internal energy at 0 K (Hartree): -416.805859
Internal energy at 298.15 K (Hartree): -416.797024
Enthalpy at 298.15 K (Hartree): -416.79608
Free energy at 298.15 K (Hartree): -416.840767
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1563.305641592
Atomization energy at 298.15 K (kcal/mol): -1571.0936557911
Atomization enthalpy at 298.15 K (kcal/mol): -1579.390579789
Atomization free energy at 298.15 K (kcal/mol): -1462.0815372931