Molecule SMILES: CCOCC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.54834, 0.78949, 0.75207
Dipole moment mu (Debye): 5.268
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1600.0432
Zero-point vibrational energy (Hartree): 0.167659
Internal energy at 0 K (Hartree): -440.292835
Internal energy at 298.15 K (Hartree): -440.282111
Enthalpy at 298.15 K (Hartree): -440.281167
Free energy at 298.15 K (Hartree): -440.329012
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -1880.1305431291
Atomization energy at 298.15 K (kcal/mol): -1891.175956547
Atomization enthalpy at 298.15 K (kcal/mol): -1902.43786057
Atomization free energy at 298.15 K (kcal/mol): -1746.327426568