Molecule SMILES: C1COC(O1)(CN)C#N
Rotational constants A, B, C (GHz): 2.34295, 1.51888, 1.24098
Dipole moment mu (Debye): 4.4844
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1080.8487
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -455.141719
Internal energy at 298.15 K (Hartree): -455.132725
Enthalpy at 298.15 K (Hartree): -455.131781
Free energy at 298.15 K (Hartree): -455.176151
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1637.0423416551
Atomization energy at 298.15 K (kcal/mol): -1646.507059902
Atomization enthalpy at 298.15 K (kcal/mol): -1655.98997591
Atomization free energy at 298.15 K (kcal/mol): -1521.892557628