Molecule SMILES: CC12OC(=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.45959, 1.98876, 1.38401
Dipole moment mu (Debye): 3.7111
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 944.068
Zero-point vibrational energy (Hartree): 0.124031
Internal energy at 0 K (Hartree): -437.850715
Internal energy at 298.15 K (Hartree): -437.843417
Enthalpy at 298.15 K (Hartree): -437.842473
Free energy at 298.15 K (Hartree): -437.882227
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1603.3815038771
Atomization energy at 298.15 K (kcal/mol): -1613.022552153
Atomization enthalpy at 298.15 K (kcal/mol): -1621.912472156
Atomization free energy at 298.15 K (kcal/mol): -1493.392981375