Molecule SMILES: OC1(C=CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.96708, 1.45582, 1.36124
Dipole moment mu (Debye): 2.6686
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 967.4187
Zero-point vibrational energy (Hartree): 0.100217
Internal energy at 0 K (Hartree): -436.662958
Internal energy at 298.15 K (Hartree): -436.655324
Enthalpy at 298.15 K (Hartree): -436.654379
Free energy at 298.15 K (Hartree): -436.695023
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1485.9049164781
Atomization energy at 298.15 K (kcal/mol): -1493.5580162421
Atomization enthalpy at 298.15 K (kcal/mol): -1501.261316726
Atomization free energy at 298.15 K (kcal/mol): -1389.6343682251