Molecule SMILES: CC1(CN1)C1OC1C#N
Rotational constants A, B, C (GHz): 2.5333, 1.34557, 1.21294
Dipole moment mu (Debye): 4.8592
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1109.0859
Zero-point vibrational energy (Hartree): 0.134997
Internal energy at 0 K (Hartree): -417.965521
Internal energy at 298.15 K (Hartree): -417.956833
Enthalpy at 298.15 K (Hartree): -417.955889
Free energy at 298.15 K (Hartree): -417.999169
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1663.1523636361
Atomization energy at 298.15 K (kcal/mol): -1672.8097271461
Atomization enthalpy at 298.15 K (kcal/mol): -1682.292643154
Atomization free energy at 298.15 K (kcal/mol): -1547.766636225