Molecule SMILES: CC(C#N)C1CC2OC12
Rotational constants A, B, C (GHz): 2.8884, 1.24855, 0.98125
Dipole moment mu (Debye): 4.5021
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1212.5191
Zero-point vibrational energy (Hartree): 0.147181
Internal energy at 0 K (Hartree): -401.926173
Internal energy at 298.15 K (Hartree): -401.917657
Enthalpy at 298.15 K (Hartree): -401.916712
Free energy at 298.15 K (Hartree): -401.959694
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1787.065310848
Atomization energy at 298.15 K (kcal/mol): -1797.7197861591
Atomization enthalpy at 298.15 K (kcal/mol): -1807.795070663
Atomization free energy at 298.15 K (kcal/mol): -1665.2225158271