Molecule SMILES: OC1CCC(C#N)C1O
Rotational constants A, B, C (GHz): 1.94957, 1.68733, 1.38601
Dipole moment mu (Debye): 5.0943
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1043.6348
Zero-point vibrational energy (Hartree): 0.148292
Internal energy at 0 K (Hartree): -439.108421
Internal energy at 298.15 K (Hartree): -439.099495
Enthalpy at 298.15 K (Hartree): -439.09855
Free energy at 298.15 K (Hartree): -439.142386
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1764.7517183171
Atomization energy at 298.15 K (kcal/mol): -1775.1482874291
Atomization enthalpy at 298.15 K (kcal/mol): -1785.223571933
Atomization free energy at 298.15 K (kcal/mol): -1642.9315136201