Molecule SMILES: OCC12CC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.00158, 1.69557, 1.11616
Dipole moment mu (Debye): 5.7295
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1112.0652
Zero-point vibrational energy (Hartree): 0.136417
Internal energy at 0 K (Hartree): -417.970126
Internal energy at 298.15 K (Hartree): -417.96157
Enthalpy at 298.15 K (Hartree): -417.960625
Free energy at 298.15 K (Hartree): -418.003671
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1666.0420425811
Atomization energy at 298.15 K (kcal/mol): -1675.7822372791
Atomization enthalpy at 298.15 K (kcal/mol): -1685.264525778
Atomization free energy at 298.15 K (kcal/mol): -1550.591681743