Molecule SMILES: COC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.38172, 1.21172, 0.96586
Dipole moment mu (Debye): 3.1146
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1256.7339
Zero-point vibrational energy (Hartree): 0.145895
Internal energy at 0 K (Hartree): -476.208286
Internal energy at 298.15 K (Hartree): -476.198323
Enthalpy at 298.15 K (Hartree): -476.197379
Free energy at 298.15 K (Hartree): -476.243477
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1690.7420518391
Atomization energy at 298.15 K (kcal/mol): -1700.487266609
Atomization enthalpy at 298.15 K (kcal/mol): -1710.563178622
Atomization free energy at 298.15 K (kcal/mol): -1569.435149504