Molecule SMILES: CC1OC1(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.47532, 1.4238, 1.02499
Dipole moment mu (Debye): 4.3808
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1176.6716
Zero-point vibrational energy (Hartree): 0.134986
Internal energy at 0 K (Hartree): -417.970564
Internal energy at 298.15 K (Hartree): -417.961719
Enthalpy at 298.15 K (Hartree): -417.960775
Free energy at 298.15 K (Hartree): -418.004339
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1666.3168915231
Atomization energy at 298.15 K (kcal/mol): -1675.87573612
Atomization enthalpy at 298.15 K (kcal/mol): -1685.358652128
Atomization free energy at 298.15 K (kcal/mol): -1551.010857755