Molecule SMILES: COC(C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.21592, 1.24791, 1.09481
Dipole moment mu (Debye): 5.6086
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1240.5515
Zero-point vibrational energy (Hartree): 0.157395
Internal energy at 0 K (Hartree): -419.179281
Internal energy at 298.15 K (Hartree): -419.169352
Enthalpy at 298.15 K (Hartree): -419.168407
Free energy at 298.15 K (Hartree): -419.214566
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -1796.9460675621
Atomization energy at 298.15 K (kcal/mol): -1807.6017978911
Atomization enthalpy at 298.15 K (kcal/mol): -1818.2700784
Atomization free energy at 298.15 K (kcal/mol): -1669.2166106121