Molecule SMILES: CC(O)C1(COC1)C#N
Rotational constants A, B, C (GHz): 2.01429, 1.48361, 1.21221
Dipole moment mu (Debye): 2.1715
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1126.7523
Zero-point vibrational energy (Hartree): 0.14637
Internal energy at 0 K (Hartree): -439.073759
Internal energy at 298.15 K (Hartree): -439.064439
Enthalpy at 298.15 K (Hartree): -439.063495
Free energy at 298.15 K (Hartree): -439.107977
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1743.0010013591
Atomization energy at 298.15 K (kcal/mol): -1753.150331925
Atomization enthalpy at 298.15 K (kcal/mol): -1763.226243938
Atomization free energy at 298.15 K (kcal/mol): -1621.3395564391