Molecule SMILES: CC12OC1C1OC21C#N
Rotational constants A, B, C (GHz): 2.7968, 1.66319, 1.19761
Dipole moment mu (Debye): 4.0148
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 993.2759
Zero-point vibrational energy (Hartree): 0.098471
Internal energy at 0 K (Hartree): -436.601962
Internal energy at 298.15 K (Hartree): -436.594299
Enthalpy at 298.15 K (Hartree): -436.593355
Free energy at 298.15 K (Hartree): -436.634065
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1447.6293775141
Atomization energy at 298.15 K (kcal/mol): -1455.264279517
Atomization enthalpy at 298.15 K (kcal/mol): -1462.96820751
Atomization free energy at 298.15 K (kcal/mol): -1351.382674603