Molecule SMILES: CC1OCC(O)C1C#N
Rotational constants A, B, C (GHz): 2.18633, 1.69402, 1.1477
Dipole moment mu (Debye): 4.2385
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1091.6576
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -439.10283
Internal energy at 298.15 K (Hartree): -439.094109
Enthalpy at 298.15 K (Hartree): -439.093164
Free energy at 298.15 K (Hartree): -439.136685
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1761.2433154981
Atomization energy at 298.15 K (kcal/mol): -1771.768523955
Atomization enthalpy at 298.15 K (kcal/mol): -1781.843808459
Atomization free energy at 298.15 K (kcal/mol): -1639.354084811