Molecule SMILES: O=C1C(CC2CN12)C#N
Rotational constants A, B, C (GHz): 3.20516, 1.43193, 1.0798
Dipole moment mu (Debye): 6.2094
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1065.2093
Zero-point vibrational energy (Hartree): 0.113889
Internal energy at 0 K (Hartree): -416.822154
Internal energy at 298.15 K (Hartree): -416.814695
Enthalpy at 298.15 K (Hartree): -416.813751
Free energy at 298.15 K (Hartree): -416.854668
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1573.5309007471
Atomization energy at 298.15 K (kcal/mol): -1582.1823673301
Atomization enthalpy at 298.15 K (kcal/mol): -1590.479291328
Atomization free energy at 298.15 K (kcal/mol): -1470.804539902