Molecule SMILES: O=C1CC2(CC#N)CN12
Rotational constants A, B, C (GHz): 4.79647, 0.95732, 0.8934
Dipole moment mu (Debye): 0.7852
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1251.6137
Zero-point vibrational energy (Hartree): 0.112205
Internal energy at 0 K (Hartree): -416.801833
Internal energy at 298.15 K (Hartree): -416.79389
Enthalpy at 298.15 K (Hartree): -416.792946
Free energy at 298.15 K (Hartree): -416.835135
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1560.7792903581
Atomization energy at 298.15 K (kcal/mol): -1569.1270425851
Atomization enthalpy at 298.15 K (kcal/mol): -1577.423966583
Atomization free energy at 298.15 K (kcal/mol): -1458.547406605