Molecule SMILES: CC12OC3(C#N)C1OC23
Rotational constants A, B, C (GHz): 3.79323, 1.38185, 1.14819
Dipole moment mu (Debye): 4.3906
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1030.3062
Zero-point vibrational energy (Hartree): 0.098517
Internal energy at 0 K (Hartree): -436.581243
Internal energy at 298.15 K (Hartree): -436.573769
Enthalpy at 298.15 K (Hartree): -436.572825
Free energy at 298.15 K (Hartree): -436.613122
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1434.628018543
Atomization energy at 298.15 K (kcal/mol): -1442.3815197471
Atomization enthalpy at 298.15 K (kcal/mol): -1450.0854477401
Atomization free energy at 298.15 K (kcal/mol): -1338.2407536161