Molecule SMILES: OC12CC1(C#N)N1CC21
Rotational constants A, B, C (GHz): 2.44061, 1.71818, 1.35695
Dipole moment mu (Debye): 4.7486
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 968.5686
Zero-point vibrational energy (Hartree): 0.112355
Internal energy at 0 K (Hartree): -416.746459
Internal energy at 298.15 K (Hartree): -416.738698
Enthalpy at 298.15 K (Hartree): -416.737754
Free energy at 298.15 K (Hartree): -416.778754
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1526.0316069921
Atomization energy at 298.15 K (kcal/mol): -1534.493565857
Atomization enthalpy at 298.15 K (kcal/mol): -1542.790489855
Atomization free energy at 298.15 K (kcal/mol): -1423.167821676