Molecule SMILES: OCC12CC(C#N)C1N2
Rotational constants A, B, C (GHz): 4.62249, 0.92165, 0.90028
Dipole moment mu (Debye): 2.9464
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1302.6581
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -417.973686
Internal energy at 298.15 K (Hartree): -417.965221
Enthalpy at 298.15 K (Hartree): -417.964277
Free energy at 298.15 K (Hartree): -418.00743
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1668.2759746211
Atomization energy at 298.15 K (kcal/mol): -1678.0732726381
Atomization enthalpy at 298.15 K (kcal/mol): -1687.556188646
Atomization free energy at 298.15 K (kcal/mol): -1552.9504880741