Molecule SMILES: O=COC(CC#N)C#N
Rotational constants A, B, C (GHz): 1.67209, 1.432, 0.80393
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.3143
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1306.398
Zero-point vibrational energy (Hartree): 0.087068
Internal energy at 0 K (Hartree): -452.776619
Internal energy at 298.15 K (Hartree): -452.767584
Enthalpy at 298.15 K (Hartree): -452.766639
Free energy at 298.15 K (Hartree): -452.812175
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1408.6240455831
Atomization energy at 298.15 K (kcal/mol): -1414.5088249851
Atomization enthalpy at 298.15 K (kcal/mol): -1421.619129464
Atomization free energy at 298.15 K (kcal/mol): -1320.9215052161