Molecule SMILES: CC1OC(C)C(O1)C#N
Rotational constants A, B, C (GHz): 2.39355, 1.36354, 0.95319
Dipole moment mu (Debye): 3.3866
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1245.9765
Zero-point vibrational energy (Hartree): 0.146635
Internal energy at 0 K (Hartree): -439.109931
Internal energy at 298.15 K (Hartree): -439.10087
Enthalpy at 298.15 K (Hartree): -439.099926
Free energy at 298.15 K (Hartree): -439.144312
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1765.6992569071
Atomization energy at 298.15 K (kcal/mol): -1776.011112304
Atomization enthalpy at 298.15 K (kcal/mol): -1786.087024317
Atomization free energy at 298.15 K (kcal/mol): -1644.1400959541