Molecule SMILES: CC1(OC11COC1)C#N
Rotational constants A, B, C (GHz): 2.81769, 1.3205, 1.06746
Dipole moment mu (Debye): 3.243
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1134.2945
Zero-point vibrational energy (Hartree): 0.12213
Internal energy at 0 K (Hartree): -437.852299
Internal energy at 298.15 K (Hartree): -437.843665
Enthalpy at 298.15 K (Hartree): -437.842721
Free energy at 298.15 K (Hartree): -437.88582
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1604.3754781331
Atomization energy at 298.15 K (kcal/mol): -1613.178174385
Atomization enthalpy at 298.15 K (kcal/mol): -1622.068094388
Atomization free energy at 298.15 K (kcal/mol): -1495.647621212