Molecule SMILES: CC1C(O)C1(O)CC#N
Rotational constants A, B, C (GHz): 3.04372, 1.06427, 0.96897
Dipole moment mu (Debye): 5.5025
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1274.4413
Zero-point vibrational energy (Hartree): 0.14513
Internal energy at 0 K (Hartree): -439.079841
Internal energy at 298.15 K (Hartree): -439.069929
Enthalpy at 298.15 K (Hartree): -439.068985
Free energy at 298.15 K (Hartree): -439.114716
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1746.8175110971
Atomization energy at 298.15 K (kcal/mol): -1756.595356335
Atomization enthalpy at 298.15 K (kcal/mol): -1766.671268348
Atomization free energy at 298.15 K (kcal/mol): -1625.56833959