Molecule SMILES: CN1CC2(CO2)C1C#N
Rotational constants A, B, C (GHz): 2.01472, 1.71575, 1.03337
Dipole moment mu (Debye): 5.542
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1158.6647
Zero-point vibrational energy (Hartree): 0.134724
Internal energy at 0 K (Hartree): -417.962395
Internal energy at 298.15 K (Hartree): -417.953802
Enthalpy at 298.15 K (Hartree): -417.952858
Free energy at 298.15 K (Hartree): -417.995874
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1661.1907705021
Atomization energy at 298.15 K (kcal/mol): -1670.907747367
Atomization enthalpy at 298.15 K (kcal/mol): -1680.390663375
Atomization free energy at 298.15 K (kcal/mol): -1545.69899407