Molecule SMILES: OC1C(C#N)C1(O)C=O
Rotational constants A, B, C (GHz): 2.72998, 1.22147, 1.06617
Dipole moment mu (Debye): 4.0898
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1125.3919
Zero-point vibrational energy (Hartree): 0.098262
Internal energy at 0 K (Hartree): -473.818034
Internal energy at 298.15 K (Hartree): -473.809289
Enthalpy at 298.15 K (Hartree): -473.808345
Free energy at 298.15 K (Hartree): -473.851639
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1446.5406493991
Atomization energy at 298.15 K (kcal/mol): -1453.495959155
Atomization enthalpy at 298.15 K (kcal/mol): -1461.199887148
Atomization free energy at 298.15 K (kcal/mol): -1350.980441334