Molecule SMILES: CN1C2CC(O)C12C#N
Rotational constants A, B, C (GHz): 2.26767, 1.47805, 1.27647
Dipole moment mu (Debye): 3.7687
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1075.399
Zero-point vibrational energy (Hartree): 0.135304
Internal energy at 0 K (Hartree): -417.96658
Internal energy at 298.15 K (Hartree): -417.957933
Enthalpy at 298.15 K (Hartree): -417.956989
Free energy at 298.15 K (Hartree): -417.999663
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1663.8168956671
Atomization energy at 298.15 K (kcal/mol): -1673.4999870461
Atomization enthalpy at 298.15 K (kcal/mol): -1682.982903054
Atomization free energy at 298.15 K (kcal/mol): -1548.076625671