Molecule SMILES: CC(C)OC(C#N)C#N
Rotational constants A, B, C (GHz): 2.21055, 1.08184, 0.87336
Dipole moment mu (Debye): 4.845
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.3082
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1384.1886
Zero-point vibrational energy (Hartree): 0.132948
Internal energy at 0 K (Hartree): -418.014025
Internal energy at 298.15 K (Hartree): -418.003971
Enthalpy at 298.15 K (Hartree): -418.003027
Free energy at 298.15 K (Hartree): -418.05005
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1693.5890601721
Atomization energy at 298.15 K (kcal/mol): -1702.389246388
Atomization enthalpy at 298.15 K (kcal/mol): -1711.872162396
Atomization free energy at 298.15 K (kcal/mol): -1579.694921654