Molecule SMILES: CCOC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.0912, 1.1365, 0.77593
Dipole moment mu (Debye): 3.9849
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1496.6204
Zero-point vibrational energy (Hartree): 0.167262
Internal energy at 0 K (Hartree): -440.290848
Internal energy at 298.15 K (Hartree): -440.279756
Enthalpy at 298.15 K (Hartree): -440.278812
Free energy at 298.15 K (Hartree): -440.327834
Heat capacity at 298.15 K (cal/mol K): 38.243
Atomization energy at 0 K (kcal/mol): -1878.883682746
Atomization energy at 298.15 K (kcal/mol): -1889.698172852
Atomization enthalpy at 298.15 K (kcal/mol): -1900.960076875
Atomization free energy at 298.15 K (kcal/mol): -1745.588220966