Molecule SMILES: COC(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.47187, 1.22122, 0.92313
Dipole moment mu (Debye): 4.1067
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1248.7515
Zero-point vibrational energy (Hartree): 0.120639
Internal energy at 0 K (Hartree): -475.018274
Internal energy at 298.15 K (Hartree): -475.008404
Enthalpy at 298.15 K (Hartree): -475.007459
Free energy at 298.15 K (Hartree): -475.053691
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1571.8504316451
Atomization energy at 298.15 K (kcal/mol): -1579.876899264
Atomization enthalpy at 298.15 K (kcal/mol): -1588.766191758
Atomization free energy at 298.15 K (kcal/mol): -1464.056308116