Molecule SMILES: CC(O)C12CNC1CO2
Rotational constants A, B, C (GHz): 2.65191, 1.43318, 1.21173
Dipole moment mu (Debye): 2.3408
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1118.7302
Zero-point vibrational energy (Hartree): 0.170309
Internal energy at 0 K (Hartree): -440.232523
Internal energy at 298.15 K (Hartree): -440.223515
Enthalpy at 298.15 K (Hartree): -440.222571
Free energy at 298.15 K (Hartree): -440.266178
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1842.2842203211
Atomization energy at 298.15 K (kcal/mol): -1854.406439183
Atomization enthalpy at 298.15 K (kcal/mol): -1865.668343206
Atomization free energy at 298.15 K (kcal/mol): -1706.898526062