Molecule SMILES: COC(C)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.0767, 1.18222, 1.06885
Dipole moment mu (Debye): 3.7677
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1259.1701
Zero-point vibrational energy (Hartree): 0.143318
Internal energy at 0 K (Hartree): -439.095071
Internal energy at 298.15 K (Hartree): -439.084667
Enthalpy at 298.15 K (Hartree): -439.083723
Free energy at 298.15 K (Hartree): -439.130822
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1756.3744731671
Atomization energy at 298.15 K (kcal/mol): -1765.8435839771
Atomization enthalpy at 298.15 K (kcal/mol): -1775.91949599
Atomization free energy at 298.15 K (kcal/mol): -1635.6749995441