Molecule SMILES: CC1(CC(O)C#N)CO1
Rotational constants A, B, C (GHz): 3.20833, 0.96628, 0.83454
Dipole moment mu (Debye): 4.0163
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1382.5827
Zero-point vibrational energy (Hartree): 0.145317
Internal energy at 0 K (Hartree): -439.073686
Internal energy at 298.15 K (Hartree): -439.06408
Enthalpy at 298.15 K (Hartree): -439.063135
Free energy at 298.15 K (Hartree): -439.108592
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1742.9551932021
Atomization energy at 298.15 K (kcal/mol): -1752.925056194
Atomization enthalpy at 298.15 K (kcal/mol): -1763.000340698
Atomization free energy at 298.15 K (kcal/mol): -1621.725474474