Molecule SMILES: OC1C=C(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.63663, 1.21946, 1.01582
Dipole moment mu (Debye): 3.3053
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1113.2979
Zero-point vibrational energy (Hartree): 0.101596
Internal energy at 0 K (Hartree): -436.676631
Internal energy at 298.15 K (Hartree): -436.669268
Enthalpy at 298.15 K (Hartree): -436.668324
Free energy at 298.15 K (Hartree): -436.708703
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1494.484847035
Atomization energy at 298.15 K (kcal/mol): -1502.308001738
Atomization enthalpy at 298.15 K (kcal/mol): -1510.011929731
Atomization free energy at 298.15 K (kcal/mol): -1398.2186913451