Molecule SMILES: CC(O)C1CC2(CN2)C1
Rotational constants A, B, C (GHz): 4.04084, 0.85826, 0.77555
Dipole moment mu (Debye): 2.8212
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1533.0618
Zero-point vibrational energy (Hartree): 0.193492
Internal energy at 0 K (Hartree): -404.310755
Internal energy at 298.15 K (Hartree): -404.301219
Enthalpy at 298.15 K (Hartree): -404.300275
Free energy at 298.15 K (Hartree): -404.345288
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -2027.708737258
Atomization energy at 298.15 K (kcal/mol): -2041.277364365
Atomization enthalpy at 298.15 K (kcal/mol): -2053.725260398
Atomization free energy at 298.15 K (kcal/mol): -1879.759057801