Molecule SMILES: O=CC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.05078, 1.0136, 0.96589
Dipole moment mu (Debye): 2.8121
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1183.9788
Zero-point vibrational energy (Hartree): 0.112009
Internal energy at 0 K (Hartree): -416.775174
Internal energy at 298.15 K (Hartree): -416.767161
Enthalpy at 298.15 K (Hartree): -416.766217
Free energy at 298.15 K (Hartree): -416.808488
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1544.0505279271
Atomization energy at 298.15 K (kcal/mol): -1552.354354524
Atomization enthalpy at 298.15 K (kcal/mol): -1560.651278522
Atomization free energy at 298.15 K (kcal/mol): -1441.8261742821