Molecule SMILES: COC1CC(C)(C1)C#N
Rotational constants A, B, C (GHz): 3.18383, 0.96376, 0.867
Dipole moment mu (Debye): 3.5214
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1415.461
Zero-point vibrational energy (Hartree): 0.16942
Internal energy at 0 K (Hartree): -403.149866
Internal energy at 298.15 K (Hartree): -403.140161
Enthalpy at 298.15 K (Hartree): -403.139217
Free energy at 298.15 K (Hartree): -403.1847
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1927.092061671
Atomization energy at 298.15 K (kcal/mol): -1938.777534269
Atomization enthalpy at 298.15 K (kcal/mol): -1950.039438292
Atomization free energy at 298.15 K (kcal/mol): -1792.7022241951