Molecule SMILES: OC1CC11OCC1C#N
Rotational constants A, B, C (GHz): 2.51034, 1.35665, 1.1294
Dipole moment mu (Debye): 3.5359
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1111.4496
Zero-point vibrational energy (Hartree): 0.123268
Internal energy at 0 K (Hartree): -437.848883
Internal energy at 298.15 K (Hartree): -437.840509
Enthalpy at 298.15 K (Hartree): -437.839565
Free energy at 298.15 K (Hartree): -437.882227
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1602.2319073891
Atomization energy at 298.15 K (kcal/mol): -1611.197755981
Atomization enthalpy at 298.15 K (kcal/mol): -1620.087675984
Atomization free energy at 298.15 K (kcal/mol): -1493.392981375