Molecule SMILES: CN1CC11C2OC2C1=O
Rotational constants A, B, C (GHz): 2.63693, 1.6195, 1.20234
Dipole moment mu (Debye): 3.8944
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1039.2217
Zero-point vibrational energy (Hartree): 0.122383
Internal energy at 0 K (Hartree): -437.813278
Internal energy at 298.15 K (Hartree): -437.805271
Enthalpy at 298.15 K (Hartree): -437.804327
Free energy at 298.15 K (Hartree): -437.845918
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1579.8894494441
Atomization energy at 298.15 K (kcal/mol): -1589.085593839
Atomization enthalpy at 298.15 K (kcal/mol): -1597.975513842
Atomization free energy at 298.15 K (kcal/mol): -1470.608757094