Molecule SMILES: CC1C(O)C(C#N)C1O
Rotational constants A, B, C (GHz): 2.916, 1.30316, 1.15625
Dipole moment mu (Debye): 4.1477
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1119.0323
Zero-point vibrational energy (Hartree): 0.146985
Internal energy at 0 K (Hartree): -439.08697
Internal energy at 298.15 K (Hartree): -439.077881
Enthalpy at 298.15 K (Hartree): -439.076936
Free energy at 298.15 K (Hartree): -439.120538
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1751.2910227581
Atomization energy at 298.15 K (kcal/mol): -1761.585307903
Atomization enthalpy at 298.15 K (kcal/mol): -1771.660592407
Atomization free energy at 298.15 K (kcal/mol): -1629.221696988