Molecule SMILES: CC(=O)C12OC3C1NC23
Rotational constants A, B, C (GHz): 3.15, 1.5733, 1.21098
Dipole moment mu (Debye): 3.0421
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1018.2536
Zero-point vibrational energy (Hartree): 0.122196
Internal energy at 0 K (Hartree): -437.777898
Internal energy at 298.15 K (Hartree): -437.770025
Enthalpy at 298.15 K (Hartree): -437.76908
Free energy at 298.15 K (Hartree): -437.811558
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1557.6881810241
Atomization energy at 298.15 K (kcal/mol): -1566.968411625
Atomization enthalpy at 298.15 K (kcal/mol): -1575.857704119
Atomization free energy at 298.15 K (kcal/mol): -1449.047547854