Molecule SMILES: CCOC(CC#N)C#N
Rotational constants A, B, C (GHz): 1.69257, 1.26838, 0.76018
Dipole moment mu (Debye): 1.423
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1458.4463
Zero-point vibrational energy (Hartree): 0.133899
Internal energy at 0 K (Hartree): -418.025749
Internal energy at 298.15 K (Hartree): -418.015754
Enthalpy at 298.15 K (Hartree): -418.014809
Free energy at 298.15 K (Hartree): -418.061942
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1700.9459756881
Atomization energy at 298.15 K (kcal/mol): -1709.783184935
Atomization enthalpy at 298.15 K (kcal/mol): -1719.265473434
Atomization free energy at 298.15 K (kcal/mol): -1587.157258682