Molecule SMILES: COC(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.43521, 1.12053, 0.82729
Dipole moment mu (Debye): 4.1328
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1356.7848
Zero-point vibrational energy (Hartree): 0.120477
Internal energy at 0 K (Hartree): -475.021664
Internal energy at 298.15 K (Hartree): -475.011586
Enthalpy at 298.15 K (Hartree): -475.010642
Free energy at 298.15 K (Hartree): -475.058441
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1573.977687155
Atomization energy at 298.15 K (kcal/mol): -1581.873632902
Atomization enthalpy at 298.15 K (kcal/mol): -1590.763552905
Atomization free energy at 298.15 K (kcal/mol): -1467.0369758661