Molecule SMILES: CC1OC(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.91508, 1.32502, 1.07557
Dipole moment mu (Debye): 2.6204
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1118.1831
Zero-point vibrational energy (Hartree): 0.112354
Internal energy at 0 K (Hartree): -453.965925
Internal energy at 298.15 K (Hartree): -453.957709
Enthalpy at 298.15 K (Hartree): -453.956765
Free energy at 298.15 K (Hartree): -453.999279
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1527.0726444231
Atomization energy at 298.15 K (kcal/mol): -1535.248459184
Atomization enthalpy at 298.15 K (kcal/mol): -1543.545383182
Atomization free energy at 298.15 K (kcal/mol): -1424.617367466