Molecule SMILES: CC(COC(C)=N)C#N
Rotational constants A, B, C (GHz): 3.78591, 0.76108, 0.6678
Dipole moment mu (Debye): 5.2794
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1671.5552
Zero-point vibrational energy (Hartree): 0.157458
Internal energy at 0 K (Hartree): -419.240084
Internal energy at 298.15 K (Hartree): -419.229716
Enthalpy at 298.15 K (Hartree): -419.228772
Free energy at 298.15 K (Hartree): -419.276643
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1835.1004972891
Atomization energy at 298.15 K (kcal/mol): -1845.480751167
Atomization enthalpy at 298.15 K (kcal/mol): -1856.149659185
Atomization free energy at 298.15 K (kcal/mol): -1708.170486805