Molecule SMILES: OC1(CC11CCO1)C#N
Rotational constants A, B, C (GHz): 2.70434, 1.39261, 1.15364
Dipole moment mu (Debye): 4.8471
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1091.7516
Zero-point vibrational energy (Hartree): 0.12277
Internal energy at 0 K (Hartree): -437.851314
Internal energy at 298.15 K (Hartree): -437.842821
Enthalpy at 298.15 K (Hartree): -437.841876
Free energy at 298.15 K (Hartree): -437.884589
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1603.7573817681
Atomization energy at 298.15 K (kcal/mol): -1612.6485567891
Atomization enthalpy at 298.15 K (kcal/mol): -1621.537849283
Atomization free energy at 298.15 K (kcal/mol): -1494.8751576331