Molecule SMILES: CC1OCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.4848, 1.42574, 1.14252
Dipole moment mu (Debye): 2.7159
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1128.7612
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -439.107203
Internal energy at 298.15 K (Hartree): -439.098837
Enthalpy at 298.15 K (Hartree): -439.097893
Free energy at 298.15 K (Hartree): -439.140148
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1763.9874123551
Atomization energy at 298.15 K (kcal/mol): -1774.735386507
Atomization enthalpy at 298.15 K (kcal/mol): -1784.81129852
Atomization free energy at 298.15 K (kcal/mol): -1641.527148478