Molecule SMILES: OCC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.58399, 1.32999, 1.01639
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1165.4478
Zero-point vibrational energy (Hartree): 0.123285
Internal energy at 0 K (Hartree): -437.854333
Internal energy at 298.15 K (Hartree): -437.845833
Enthalpy at 298.15 K (Hartree): -437.844889
Free energy at 298.15 K (Hartree): -437.887941
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1605.6518314391
Atomization energy at 298.15 K (kcal/mol): -1614.5386138971
Atomization enthalpy at 298.15 K (kcal/mol): -1623.4285339001
Atomization free energy at 298.15 K (kcal/mol): -1496.978567801