Molecule SMILES: NC1(CC1CCO)C#N
Rotational constants A, B, C (GHz): 3.96982, 0.72991, 0.69713
Dipole moment mu (Debye): 3.327
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1633.26
Zero-point vibrational energy (Hartree): 0.158652
Internal energy at 0 K (Hartree): -419.196441
Internal energy at 298.15 K (Hartree): -419.186439
Enthalpy at 298.15 K (Hartree): -419.185494
Free energy at 298.15 K (Hartree): -419.231866
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1807.714122002
Atomization energy at 298.15 K (kcal/mol): -1818.3240441741
Atomization enthalpy at 298.15 K (kcal/mol): -1828.992324683
Atomization free energy at 298.15 K (kcal/mol): -1680.0725163121