Molecule SMILES: OC1C(=O)C2OC12C#N
Rotational constants A, B, C (GHz): 3.11944, 1.31663, 1.10534
Dipole moment mu (Debye): 2.5662
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1043.3327
Zero-point vibrational energy (Hartree): 0.074905
Internal energy at 0 K (Hartree): -472.582978
Internal energy at 298.15 K (Hartree): -472.574915
Enthalpy at 298.15 K (Hartree): -472.573971
Free energy at 298.15 K (Hartree): -472.616105
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1299.3835138091
Atomization energy at 298.15 K (kcal/mol): -1304.989679215
Atomization enthalpy at 298.15 K (kcal/mol): -1311.507615198
Atomization free energy at 298.15 K (kcal/mol): -1216.894318214