Molecule SMILES: OC1C2C3OC2C13C#N
Rotational constants A, B, C (GHz): 2.29273, 1.92711, 1.23191
Dipole moment mu (Debye): 5.5578
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 970.3615
Zero-point vibrational energy (Hartree): 0.100222
Internal energy at 0 K (Hartree): -436.591646
Internal energy at 298.15 K (Hartree): -436.584357
Enthalpy at 298.15 K (Hartree): -436.583413
Free energy at 298.15 K (Hartree): -436.623453
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1441.1559946701
Atomization energy at 298.15 K (kcal/mol): -1449.0255850391
Atomization enthalpy at 298.15 K (kcal/mol): -1456.729513032
Atomization free energy at 298.15 K (kcal/mol): -1344.723549095