Molecule SMILES: NC1(CC2(O)CC12)C#N
Rotational constants A, B, C (GHz): 2.84913, 1.33043, 1.10085
Dipole moment mu (Debye): 4.1537
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1119.8909
Zero-point vibrational energy (Hartree): 0.135652
Internal energy at 0 K (Hartree): -417.978013
Internal energy at 298.15 K (Hartree): -417.969402
Enthalpy at 298.15 K (Hartree): -417.968458
Free energy at 298.15 K (Hartree): -418.010849
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1670.991206064
Atomization energy at 298.15 K (kcal/mol): -1680.696887767
Atomization enthalpy at 298.15 K (kcal/mol): -1690.179803775
Atomization free energy at 298.15 K (kcal/mol): -1555.095941345