Molecule SMILES: OC1C(OC1C#N)C=O
Rotational constants A, B, C (GHz): 3.85475, 1.06248, 0.89993
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1212.3264
Zero-point vibrational energy (Hartree): 0.098295
Internal energy at 0 K (Hartree): -473.803671
Internal energy at 298.15 K (Hartree): -473.794863
Enthalpy at 298.15 K (Hartree): -473.793919
Free energy at 298.15 K (Hartree): -473.838454
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1437.5277376321
Atomization energy at 298.15 K (kcal/mol): -1444.4435143211
Atomization enthalpy at 298.15 K (kcal/mol): -1452.147442314
Atomization free energy at 298.15 K (kcal/mol): -1342.706735169