Molecule SMILES: OCC1(CN1C=O)C#N
Rotational constants A, B, C (GHz): 2.30417, 1.27702, 1.06213
Dipole moment mu (Debye): 3.9657
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1163.5013
Zero-point vibrational energy (Hartree): 0.110912
Internal energy at 0 K (Hartree): -453.934983
Internal energy at 298.15 K (Hartree): -453.925938
Enthalpy at 298.15 K (Hartree): -453.924994
Free energy at 298.15 K (Hartree): -453.969478
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1507.656260945
Atomization energy at 298.15 K (kcal/mol): -1515.311870745
Atomization enthalpy at 298.15 K (kcal/mol): -1523.6087947431
Atomization free energy at 298.15 K (kcal/mol): -1405.916971757