Molecule SMILES: OC12C3CC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.93969, 1.48332, 1.21416
Dipole moment mu (Debye): 5.3351
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1029.6712
Zero-point vibrational energy (Hartree): 0.125125
Internal energy at 0 K (Hartree): -400.701598
Internal energy at 298.15 K (Hartree): -400.694258
Enthalpy at 298.15 K (Hartree): -400.693314
Free energy at 298.15 K (Hartree): -400.733322
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1646.4850970871
Atomization energy at 298.15 K (kcal/mol): -1656.100417494
Atomization enthalpy at 298.15 K (kcal/mol): -1664.990337497
Atomization free energy at 298.15 K (kcal/mol): -1536.885630165