Molecule SMILES: CC(O)C12CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.32754, 1.12589, 1.02484
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1212.6489
Zero-point vibrational energy (Hartree): 0.146166
Internal energy at 0 K (Hartree): -439.059344
Internal energy at 298.15 K (Hartree): -439.050444
Enthalpy at 298.15 K (Hartree): -439.0495
Free energy at 298.15 K (Hartree): -439.093152
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1733.9554591241
Atomization energy at 298.15 K (kcal/mol): -1744.3683434701
Atomization enthalpy at 298.15 K (kcal/mol): -1754.444255483
Atomization free energy at 298.15 K (kcal/mol): -1612.036735514