Molecule SMILES: OC(C#N)C1CN=CO1
Rotational constants A, B, C (GHz): 3.20544, 1.23152, 0.94849
Dipole moment mu (Debye): 2.3399
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1167.2447
Zero-point vibrational energy (Hartree): 0.113087
Internal energy at 0 K (Hartree): -453.957026
Internal energy at 298.15 K (Hartree): -453.948745
Enthalpy at 298.15 K (Hartree): -453.947801
Free energy at 298.15 K (Hartree): -453.990809
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1521.488441832
Atomization energy at 298.15 K (kcal/mol): -1529.623468508
Atomization enthalpy at 298.15 K (kcal/mol): -1537.920392506
Atomization free energy at 298.15 K (kcal/mol): -1419.3023662361