Molecule SMILES: OC1C(C#N)C(O)C1=O
Rotational constants A, B, C (GHz): 1.90663, 1.83096, 1.2318
Dipole moment mu (Debye): 3.2156
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1016.3126
Zero-point vibrational energy (Hartree): 0.098809
Internal energy at 0 K (Hartree): -473.823005
Internal energy at 298.15 K (Hartree): -473.814041
Enthalpy at 298.15 K (Hartree): -473.813097
Free energy at 298.15 K (Hartree): -473.857159
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1449.6599966381
Atomization energy at 298.15 K (kcal/mol): -1456.477881923
Atomization enthalpy at 298.15 K (kcal/mol): -1464.1818099161
Atomization free energy at 298.15 K (kcal/mol): -1354.4442910141