Molecule SMILES: COC(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.18755, 1.12973, 0.79311
Dipole moment mu (Debye): 4.7286
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1454.5939
Zero-point vibrational energy (Hartree): 0.167905
Internal energy at 0 K (Hartree): -440.284598
Internal energy at 298.15 K (Hartree): -440.27357
Enthalpy at 298.15 K (Hartree): -440.272626
Free energy at 298.15 K (Hartree): -440.321465
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -1874.9617514961
Atomization energy at 298.15 K (kcal/mol): -1885.816402178
Atomization enthalpy at 298.15 K (kcal/mol): -1897.078306201
Atomization free energy at 298.15 K (kcal/mol): -1741.5916161451