Molecule SMILES: COC1COC(C1)C#N
Rotational constants A, B, C (GHz): 4.72576, 0.9151, 0.85387
Dipole moment mu (Debye): 5.2746
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1364.2796
Zero-point vibrational energy (Hartree): 0.147375
Internal energy at 0 K (Hartree): -439.08695
Internal energy at 298.15 K (Hartree): -439.07797
Enthalpy at 298.15 K (Hartree): -439.077026
Free energy at 298.15 K (Hartree): -439.122003
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1751.2784725781
Atomization energy at 298.15 K (kcal/mol): -1761.641156204
Atomization enthalpy at 298.15 K (kcal/mol): -1771.717068217
Atomization free energy at 298.15 K (kcal/mol): -1630.140997673