Molecule SMILES: COC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.16324, 2.87913, 1.80866
Dipole moment mu (Debye): 3.5623
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 722.2829
Zero-point vibrational energy (Hartree): 0.112319
Internal energy at 0 K (Hartree): -324.562156
Internal energy at 298.15 K (Hartree): -324.554887
Enthalpy at 298.15 K (Hartree): -324.553943
Free energy at 298.15 K (Hartree): -324.593375
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1366.6800890051
Atomization energy at 298.15 K (kcal/mol): -1374.561602045
Atomization enthalpy at 298.15 K (kcal/mol): -1382.266785056
Atomization free energy at 298.15 K (kcal/mol): -1275.017966848