Molecule SMILES: CC1(O)CC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.67521, 1.34562, 1.19734
Dipole moment mu (Debye): 3.5559
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1135.0405
Zero-point vibrational energy (Hartree): 0.169449
Internal energy at 0 K (Hartree): -440.246837
Internal energy at 298.15 K (Hartree): -440.237635
Enthalpy at 298.15 K (Hartree): -440.236691
Free energy at 298.15 K (Hartree): -440.280187
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -1851.2663841471
Atomization energy at 298.15 K (kcal/mol): -1863.2668662631
Atomization enthalpy at 298.15 K (kcal/mol): -1874.528770286
Atomization free energy at 298.15 K (kcal/mol): -1715.689299643