Molecule SMILES: O=C1CC2C(CN12)C#N
Rotational constants A, B, C (GHz): 4.89457, 1.05587, 0.94799
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1176.9652
Zero-point vibrational energy (Hartree): 0.113593
Internal energy at 0 K (Hartree): -416.806917
Internal energy at 298.15 K (Hartree): -416.799471
Enthalpy at 298.15 K (Hartree): -416.798526
Free energy at 298.15 K (Hartree): -416.839316
Heat capacity at 298.15 K (cal/mol K): 27.625
Atomization energy at 0 K (kcal/mol): -1563.9695461141
Atomization energy at 298.15 K (kcal/mol): -1572.6291703141
Atomization enthalpy at 298.15 K (kcal/mol): -1580.925466803
Atomization free energy at 298.15 K (kcal/mol): -1461.171021734