Molecule SMILES: OC1C2CCOC12C#N
Rotational constants A, B, C (GHz): 2.57079, 1.532, 1.25857
Dipole moment mu (Debye): 4.2162
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1028.2715
Zero-point vibrational energy (Hartree): 0.125148
Internal energy at 0 K (Hartree): -437.877016
Internal energy at 298.15 K (Hartree): -437.869286
Enthalpy at 298.15 K (Hartree): -437.868342
Free energy at 298.15 K (Hartree): -437.909243
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1619.8856180861
Atomization energy at 298.15 K (kcal/mol): -1629.255582474
Atomization enthalpy at 298.15 K (kcal/mol): -1638.145502477
Atomization free energy at 298.15 K (kcal/mol): -1510.345764519