Molecule SMILES: COC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 4.46188, 0.92783, 0.86463
Dipole moment mu (Debye): 3.7833
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1352.1861
Zero-point vibrational energy (Hartree): 0.148134
Internal energy at 0 K (Hartree): -439.103254
Internal energy at 298.15 K (Hartree): -439.094354
Enthalpy at 298.15 K (Hartree): -439.09341
Free energy at 298.15 K (Hartree): -439.137701
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1761.5093793141
Atomization energy at 298.15 K (kcal/mol): -1771.92226366
Atomization enthalpy at 298.15 K (kcal/mol): -1781.998175673
Atomization free energy at 298.15 K (kcal/mol): -1639.9916339551