Molecule SMILES: OCC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.52213, 1.49361, 1.17346
Dipole moment mu (Debye): 3.7912
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1080.2551
Zero-point vibrational energy (Hartree): 0.135973
Internal energy at 0 K (Hartree): -417.959438
Internal energy at 298.15 K (Hartree): -417.951063
Enthalpy at 298.15 K (Hartree): -417.950119
Free energy at 298.15 K (Hartree): -417.992453
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1659.335226389
Atomization energy at 298.15 K (kcal/mol): -1669.189000216
Atomization enthalpy at 298.15 K (kcal/mol): -1678.671916224
Atomization free energy at 298.15 K (kcal/mol): -1543.552285781