Molecule SMILES: CC1(O)C2OC(C#N)C12
Rotational constants A, B, C (GHz): 3.03107, 1.33543, 1.13825
Dipole moment mu (Debye): 3.8559
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1080.21
Zero-point vibrational energy (Hartree): 0.122454
Internal energy at 0 K (Hartree): -437.839858
Internal energy at 298.15 K (Hartree): -437.831468
Enthalpy at 298.15 K (Hartree): -437.830524
Free energy at 298.15 K (Hartree): -437.872608
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1596.5686386641
Atomization energy at 298.15 K (kcal/mol): -1605.524447112
Atomization enthalpy at 298.15 K (kcal/mol): -1614.4143671151
Atomization free energy at 298.15 K (kcal/mol): -1487.3569723041