Molecule SMILES: CC(C)OC=NCC#N
Rotational constants A, B, C (GHz): 3.34966, 0.7237, 0.66226
Dipole moment mu (Debye): 2.3874
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1745.9324
Zero-point vibrational energy (Hartree): 0.156533
Internal energy at 0 K (Hartree): -419.224685
Internal energy at 298.15 K (Hartree): -419.214267
Enthalpy at 298.15 K (Hartree): -419.213323
Free energy at 298.15 K (Hartree): -419.261556
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1825.4374861981
Atomization energy at 298.15 K (kcal/mol): -1835.786364626
Atomization enthalpy at 298.15 K (kcal/mol): -1846.455272644
Atomization free energy at 298.15 K (kcal/mol): -1698.703258522