Molecule SMILES: COC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.00941, 1.33292, 1.00361
Dipole moment mu (Debye): 3.7786
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1213.7879
Zero-point vibrational energy (Hartree): 0.120674
Internal energy at 0 K (Hartree): -475.016637
Internal energy at 298.15 K (Hartree): -475.006648
Enthalpy at 298.15 K (Hartree): -475.005704
Free energy at 298.15 K (Hartree): -475.052487
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1570.8231994121
Atomization energy at 298.15 K (kcal/mol): -1578.77499346
Atomization enthalpy at 298.15 K (kcal/mol): -1587.664913463
Atomization free energy at 298.15 K (kcal/mol): -1463.30078728