Molecule SMILES: COC(=O)C1NCC1C
Rotational constants A, B, C (GHz): 3.00543, 1.13336, 0.94558
Dipole moment mu (Debye): 1.6858
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1318.3404
Zero-point vibrational energy (Hartree): 0.170153
Internal energy at 0 K (Hartree): -440.292454
Internal energy at 298.15 K (Hartree): -440.282697
Enthalpy at 298.15 K (Hartree): -440.281753
Free energy at 298.15 K (Hartree): -440.328216
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1879.8914622001
Atomization energy at 298.15 K (kcal/mol): -1891.543676821
Atomization enthalpy at 298.15 K (kcal/mol): -1902.805580844
Atomization free energy at 298.15 K (kcal/mol): -1745.827929404