Molecule SMILES: CC12OC1(C#N)C1OC21
Rotational constants A, B, C (GHz): 2.5236, 1.6787, 1.31849
Dipole moment mu (Debye): 3.9861
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 972.7413
Zero-point vibrational energy (Hartree): 0.098961
Internal energy at 0 K (Hartree): -436.621737
Internal energy at 298.15 K (Hartree): -436.614102
Enthalpy at 298.15 K (Hartree): -436.613158
Free energy at 298.15 K (Hartree): -436.653872
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1460.038367989
Atomization energy at 298.15 K (kcal/mol): -1467.690840244
Atomization enthalpy at 298.15 K (kcal/mol): -1475.394768237
Atomization free energy at 298.15 K (kcal/mol): -1363.8117453661