Molecule SMILES: O=C1C(CC11CN1)C#N
Rotational constants A, B, C (GHz): 3.5744, 1.14324, 0.97917
Dipole moment mu (Debye): 5.0454
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1178.6357
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -416.797303
Internal energy at 298.15 K (Hartree): -416.789256
Enthalpy at 298.15 K (Hartree): -416.788312
Free energy at 298.15 K (Hartree): -416.830538
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1557.9366745881
Atomization energy at 298.15 K (kcal/mol): -1566.2191658791
Atomization enthalpy at 298.15 K (kcal/mol): -1574.516089877
Atomization free energy at 298.15 K (kcal/mol): -1455.662747732