Molecule SMILES: O=C1CCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.51769, 1.22874, 1.08303
Dipole moment mu (Debye): 4.04
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1137.9816
Zero-point vibrational energy (Hartree): 0.149685
Internal energy at 0 K (Hartree): -439.09936
Internal energy at 298.15 K (Hartree): -439.09158
Enthalpy at 298.15 K (Hartree): -439.090635
Free energy at 298.15 K (Hartree): -439.13228
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1759.0658592681
Atomization energy at 298.15 K (kcal/mol): -1770.181553694
Atomization enthalpy at 298.15 K (kcal/mol): -1780.256838198
Atomization free energy at 298.15 K (kcal/mol): -1636.589907666