Molecule SMILES: COC1CC(C#N)C1C
Rotational constants A, B, C (GHz): 3.8177, 0.9673, 0.86232
Dipole moment mu (Debye): 4.7264
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1376.8767
Zero-point vibrational energy (Hartree): 0.170019
Internal energy at 0 K (Hartree): -403.14855
Internal energy at 298.15 K (Hartree): -403.138903
Enthalpy at 298.15 K (Hartree): -403.137959
Free energy at 298.15 K (Hartree): -403.183276
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -1926.2662598271
Atomization energy at 298.15 K (kcal/mol): -1937.9881279471
Atomization enthalpy at 298.15 K (kcal/mol): -1949.25003197
Atomization free energy at 298.15 K (kcal/mol): -1791.8086513791