Molecule SMILES: COC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.91929, 1.22155, 0.97497
Dipole moment mu (Debye): 2.0132
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1201.4205
Zero-point vibrational energy (Hartree): 0.122957
Internal energy at 0 K (Hartree): -437.804914
Internal energy at 298.15 K (Hartree): -437.796712
Enthalpy at 298.15 K (Hartree): -437.795768
Free energy at 298.15 K (Hartree): -437.838302
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1574.6409641681
Atomization energy at 298.15 K (kcal/mol): -1583.714744308
Atomization enthalpy at 298.15 K (kcal/mol): -1592.604664311
Atomization free energy at 298.15 K (kcal/mol): -1465.82964855