Molecule SMILES: CC1OC(C)C1C#N
Rotational constants A, B, C (GHz): 2.39165, 2.2381, 1.39798
Dipole moment mu (Debye): 3.0166
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 930.5686
Zero-point vibrational energy (Hartree): 0.14128
Internal energy at 0 K (Hartree): -363.871192
Internal energy at 298.15 K (Hartree): -363.862866
Enthalpy at 298.15 K (Hartree): -363.861922
Free energy at 298.15 K (Hartree): -363.904232
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1656.4122894671
Atomization energy at 298.15 K (kcal/mol): -1666.296811235
Atomization enthalpy at 298.15 K (kcal/mol): -1675.780354752
Atomization free energy at 298.15 K (kcal/mol): -1543.394781022