Molecule SMILES: CC1OC(CC1O)C#N
Rotational constants A, B, C (GHz): 3.23424, 1.14172, 0.94324
Dipole moment mu (Debye): 5.0503
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1247.2444
Zero-point vibrational energy (Hartree): 0.147146
Internal energy at 0 K (Hartree): -439.102532
Internal energy at 298.15 K (Hartree): -439.093519
Enthalpy at 298.15 K (Hartree): -439.092575
Free energy at 298.15 K (Hartree): -439.136849
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1761.0563178161
Atomization energy at 298.15 K (kcal/mol): -1771.398293645
Atomization enthalpy at 298.15 K (kcal/mol): -1781.474205658
Atomization free energy at 298.15 K (kcal/mol): -1639.4569962871