Molecule SMILES: COC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 2.79084, 0.95489, 0.77878
Dipole moment mu (Debye): 3.0229
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1466.6356
Zero-point vibrational energy (Hartree): 0.145552
Internal energy at 0 K (Hartree): -439.059403
Internal energy at 298.15 K (Hartree): -439.049695
Enthalpy at 298.15 K (Hartree): -439.048751
Free energy at 298.15 K (Hartree): -439.095192
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1733.992482155
Atomization energy at 298.15 K (kcal/mol): -1743.898339229
Atomization enthalpy at 298.15 K (kcal/mol): -1753.974251242
Atomization free energy at 298.15 K (kcal/mol): -1613.3168538741