Molecule SMILES: OC(C=O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.06868, 1.5962, 1.1302
Dipole moment mu (Debye): 2.091
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1073.7817
Zero-point vibrational energy (Hartree): 0.097947
Internal energy at 0 K (Hartree): -473.801385
Internal energy at 298.15 K (Hartree): -473.792671
Enthalpy at 298.15 K (Hartree): -473.791727
Free energy at 298.15 K (Hartree): -473.835298
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1436.093252058
Atomization energy at 298.15 K (kcal/mol): -1443.068014593
Atomization enthalpy at 298.15 K (kcal/mol): -1450.771942586
Atomization free energy at 298.15 K (kcal/mol): -1340.726316765