Molecule SMILES: CC(C)OC(CO)C#N
Rotational constants A, B, C (GHz): 2.1354, 1.07679, 0.92141
Dipole moment mu (Debye): 4.3142
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1406.5422
Zero-point vibrational energy (Hartree): 0.168066
Internal energy at 0 K (Hartree): -440.291041
Internal energy at 298.15 K (Hartree): -440.280396
Enthalpy at 298.15 K (Hartree): -440.279452
Free energy at 298.15 K (Hartree): -440.327657
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1879.0047919831
Atomization energy at 298.15 K (kcal/mol): -1890.099778612
Atomization enthalpy at 298.15 K (kcal/mol): -1901.361682635
Atomization free energy at 298.15 K (kcal/mol): -1745.477151873