Molecule SMILES: OC1C(O)C(C#N)C1O
Rotational constants A, B, C (GHz): 1.97722, 1.82591, 1.30713
Dipole moment mu (Debye): 3.5634
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1006.5686
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -475.014325
Internal energy at 298.15 K (Hartree): -475.00565
Enthalpy at 298.15 K (Hartree): -475.004706
Free energy at 298.15 K (Hartree): -475.047926
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1569.3723986041
Atomization energy at 298.15 K (kcal/mol): -1578.148739478
Atomization enthalpy at 298.15 K (kcal/mol): -1587.038659481
Atomization free energy at 298.15 K (kcal/mol): -1460.438718731