Molecule SMILES: OC1C=CC2OC12C#N
Rotational constants A, B, C (GHz): 2.72056, 1.59378, 1.24816
Dipole moment mu (Debye): 4.6453
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 986.9466
Zero-point vibrational energy (Hartree): 0.101051
Internal energy at 0 K (Hartree): -436.670728
Internal energy at 298.15 K (Hartree): -436.663304
Enthalpy at 298.15 K (Hartree): -436.66236
Free energy at 298.15 K (Hartree): -436.70266
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1490.7806614081
Atomization energy at 298.15 K (kcal/mol): -1498.5655380621
Atomization enthalpy at 298.15 K (kcal/mol): -1506.269466055
Atomization free energy at 298.15 K (kcal/mol): -1394.426654458