Molecule SMILES: OC(C#N)C1(O)COC1
Rotational constants A, B, C (GHz): 2.58613, 1.29966, 1.1413
Dipole moment mu (Debye): 4.025
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1108.137
Zero-point vibrational energy (Hartree): 0.122502
Internal energy at 0 K (Hartree): -474.996607
Internal energy at 298.15 K (Hartree): -474.987621
Enthalpy at 298.15 K (Hartree): -474.986677
Free energy at 298.15 K (Hartree): -475.030515
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1558.254194142
Atomization energy at 298.15 K (kcal/mol): -1566.835379717
Atomization enthalpy at 298.15 K (kcal/mol): -1575.72529972
Atomization free energy at 298.15 K (kcal/mol): -1449.513159532