Molecule SMILES: CC1(C)OC1(CO)C#N
Rotational constants A, B, C (GHz): 2.11791, 1.51347, 1.02294
Dipole moment mu (Debye): 4.8537
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1199.4631
Zero-point vibrational energy (Hartree): 0.14428
Internal energy at 0 K (Hartree): -439.079805
Internal energy at 298.15 K (Hartree): -439.069744
Enthalpy at 298.15 K (Hartree): -439.068799
Free energy at 298.15 K (Hartree): -439.114842
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -1746.7949207731
Atomization energy at 298.15 K (kcal/mol): -1756.47926717
Atomization enthalpy at 298.15 K (kcal/mol): -1766.554551674
Atomization free energy at 298.15 K (kcal/mol): -1625.647405724