Molecule SMILES: COCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.05805, 1.53752, 1.14441
Dipole moment mu (Debye): 4.7325
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1045.7883
Zero-point vibrational energy (Hartree): 0.116718
Internal energy at 0 K (Hartree): -399.766916
Internal energy at 298.15 K (Hartree): -399.758494
Enthalpy at 298.15 K (Hartree): -399.75755
Free energy at 298.15 K (Hartree): -399.800449
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1454.644928134
Atomization energy at 298.15 K (kcal/mol): -1462.691476041
Atomization enthalpy at 298.15 K (kcal/mol): -1470.989027548
Atomization free energy at 298.15 K (kcal/mol): -1355.051719726