Molecule SMILES: CN1CC2(O)CC12C#N
Rotational constants A, B, C (GHz): 1.9516, 1.81238, 1.14513
Dipole moment mu (Debye): 4.8304
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1098.4193
Zero-point vibrational energy (Hartree): 0.134469
Internal energy at 0 K (Hartree): -417.965755
Internal energy at 298.15 K (Hartree): -417.956885
Enthalpy at 298.15 K (Hartree): -417.955941
Free energy at 298.15 K (Hartree): -417.999095
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -1663.299200742
Atomization energy at 298.15 K (kcal/mol): -1672.842357614
Atomization enthalpy at 298.15 K (kcal/mol): -1682.325273622
Atomization free energy at 298.15 K (kcal/mol): -1547.720200559