Molecule SMILES: COC1C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.54036, 0.87937, 0.80728
Dipole moment mu (Debye): 6.0266
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1443.8386
Zero-point vibrational energy (Hartree): 0.14595
Internal energy at 0 K (Hartree): -439.061017
Internal energy at 298.15 K (Hartree): -439.051343
Enthalpy at 298.15 K (Hartree): -439.050399
Free energy at 298.15 K (Hartree): -439.096928
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1735.0052816811
Atomization energy at 298.15 K (kcal/mol): -1744.932474061
Atomization enthalpy at 298.15 K (kcal/mol): -1755.008386074
Atomization free energy at 298.15 K (kcal/mol): -1614.406209498