Molecule SMILES: OC1C2OCC12C#N
Rotational constants A, B, C (GHz): 3.8, 1.73862, 1.44127
Dipole moment mu (Debye): 3.1928
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 843.7497
Zero-point vibrational energy (Hartree): 0.095612
Internal energy at 0 K (Hartree): -398.556391
Internal energy at 298.15 K (Hartree): -398.549559
Enthalpy at 298.15 K (Hartree): -398.548615
Free energy at 298.15 K (Hartree): -398.5874
Heat capacity at 298.15 K (cal/mol K): 25.39
Atomization energy at 0 K (kcal/mol): -1322.8812158231
Atomization energy at 298.15 K (kcal/mol): -1330.148397552
Atomization enthalpy at 298.15 K (kcal/mol): -1337.259957049
Atomization free energy at 298.15 K (kcal/mol): -1235.075136471