Molecule SMILES: CC1(C)C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.48296, 1.38151, 1.15617
Dipole moment mu (Debye): 2.9485
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1121.0879
Zero-point vibrational energy (Hartree): 0.134562
Internal energy at 0 K (Hartree): -418.024311
Internal energy at 298.15 K (Hartree): -418.01523
Enthalpy at 298.15 K (Hartree): -418.014286
Free energy at 298.15 K (Hartree): -418.058071
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1700.0436177461
Atomization energy at 298.15 K (kcal/mol): -1709.454370219
Atomization enthalpy at 298.15 K (kcal/mol): -1718.9372862271
Atomization free energy at 298.15 K (kcal/mol): -1584.728171343