Molecule SMILES: CC(CC1OC1C)C#N
Rotational constants A, B, C (GHz): 3.48831, 0.81053, 0.72927
Dipole moment mu (Debye): 3.8288
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1584.6935
Zero-point vibrational energy (Hartree): 0.169063
Internal energy at 0 K (Hartree): -403.153767
Internal energy at 298.15 K (Hartree): -403.143699
Enthalpy at 298.15 K (Hartree): -403.142755
Free energy at 298.15 K (Hartree): -403.189651
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1929.5399742801
Atomization energy at 298.15 K (kcal/mol): -1940.9976611111
Atomization enthalpy at 298.15 K (kcal/mol): -1952.259565134
Atomization free energy at 298.15 K (kcal/mol): -1795.8090212541