Molecule SMILES: CC1COC(CN1)C#N
Rotational constants A, B, C (GHz): 4.47355, 0.97532, 0.84229
Dipole moment mu (Debye): 4.8316
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1358.6507
Zero-point vibrational energy (Hartree): 0.160652
Internal energy at 0 K (Hartree): -419.215375
Internal energy at 298.15 K (Hartree): -419.20678
Enthalpy at 298.15 K (Hartree): -419.205836
Free energy at 298.15 K (Hartree): -419.248513
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1819.5953774081
Atomization energy at 298.15 K (kcal/mol): -1831.088204743
Atomization enthalpy at 298.15 K (kcal/mol): -1841.757112761
Atomization free energy at 298.15 K (kcal/mol): -1690.518658635