Molecule SMILES: OC12CC3C1OC23C#N
Rotational constants A, B, C (GHz): 2.63484, 1.5691, 1.46419
Dipole moment mu (Debye): 4.4561
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 942.538
Zero-point vibrational energy (Hartree): 0.099938
Internal energy at 0 K (Hartree): -436.59634
Internal energy at 298.15 K (Hartree): -436.589064
Enthalpy at 298.15 K (Hartree): -436.58812
Free energy at 298.15 K (Hartree): -436.627997
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1444.1015219161
Atomization energy at 298.15 K (kcal/mol): -1451.979269902
Atomization enthalpy at 298.15 K (kcal/mol): -1459.683197895
Atomization free energy at 298.15 K (kcal/mol): -1347.574949991