Molecule SMILES: OC(C#N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.64541, 1.22263, 0.92049
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1208.0872
Zero-point vibrational energy (Hartree): 0.098485
Internal energy at 0 K (Hartree): -473.806874
Internal energy at 298.15 K (Hartree): -473.798137
Enthalpy at 298.15 K (Hartree): -473.797193
Free energy at 298.15 K (Hartree): -473.841499
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1439.537648959
Atomization energy at 298.15 K (kcal/mol): -1446.497978787
Atomization enthalpy at 298.15 K (kcal/mol): -1454.20190678
Atomization free energy at 298.15 K (kcal/mol): -1344.617500074