Molecule SMILES: COC(=O)C1NC2CC12
Rotational constants A, B, C (GHz): 4.09688, 1.08046, 0.95548
Dipole moment mu (Debye): 2.2581
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1262.8418
Zero-point vibrational energy (Hartree): 0.147399
Internal energy at 0 K (Hartree): -439.057936
Internal energy at 298.15 K (Hartree): -439.049213
Enthalpy at 298.15 K (Hartree): -439.048269
Free energy at 298.15 K (Hartree): -439.092548
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1733.071926452
Atomization energy at 298.15 K (kcal/mol): -1743.595879891
Atomization enthalpy at 298.15 K (kcal/mol): -1753.671791904
Atomization free energy at 298.15 K (kcal/mol): -1611.657720078