Molecule SMILES: CC(C)OC(=NC)C#N
Rotational constants A, B, C (GHz): 2.57907, 1.02494, 0.82346
Dipole moment mu (Debye): 3.4365
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1464.7621
Zero-point vibrational energy (Hartree): 0.156365
Internal energy at 0 K (Hartree): -419.228535
Internal energy at 298.15 K (Hartree): -419.218038
Enthalpy at 298.15 K (Hartree): -419.217093
Free energy at 298.15 K (Hartree): -419.264376
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -1827.8533958481
Atomization energy at 298.15 K (kcal/mol): -1838.152701065
Atomization enthalpy at 298.15 K (kcal/mol): -1848.820981574
Atomization free energy at 298.15 K (kcal/mol): -1700.472833902