Molecule SMILES: C1C(CO1)CC#N
Rotational constants A, B, C (GHz): 7.54469, 1.5135, 1.36
Dipole moment mu (Debye): 3.0877
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 848.8315
Zero-point vibrational energy (Hartree): 0.113988
Internal energy at 0 K (Hartree): -324.566568
Internal energy at 298.15 K (Hartree): -324.559673
Enthalpy at 298.15 K (Hartree): -324.558729
Free energy at 298.15 K (Hartree): -324.59848
Heat capacity at 298.15 K (cal/mol K): 23.473
Atomization energy at 0 K (kcal/mol): -1369.448658713
Atomization energy at 298.15 K (kcal/mol): -1377.564860119
Atomization enthalpy at 298.15 K (kcal/mol): -1385.27004313
Atomization free energy at 298.15 K (kcal/mol): -1278.221400293