Molecule SMILES: CCOC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.08592, 1.20136, 0.99851
Dipole moment mu (Debye): 4.7537
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1291.6129
Zero-point vibrational energy (Hartree): 0.132753
Internal energy at 0 K (Hartree): -418.014769
Internal energy at 298.15 K (Hartree): -418.004596
Enthalpy at 298.15 K (Hartree): -418.003652
Free energy at 298.15 K (Hartree): -418.050306
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1694.0559268681
Atomization energy at 298.15 K (kcal/mol): -1702.781439513
Atomization enthalpy at 298.15 K (kcal/mol): -1712.264355521
Atomization free energy at 298.15 K (kcal/mol): -1579.8555639581