Molecule SMILES: CC(=O)C12NC3C1OC23
Rotational constants A, B, C (GHz): 3.0307, 1.61085, 1.21347
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1007.3711
Zero-point vibrational energy (Hartree): 0.122533
Internal energy at 0 K (Hartree): -437.779575
Internal energy at 298.15 K (Hartree): -437.771821
Enthalpy at 298.15 K (Hartree): -437.770877
Free energy at 298.15 K (Hartree): -437.812284
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1558.7405136171
Atomization energy at 298.15 K (kcal/mol): -1568.0954177891
Atomization enthalpy at 298.15 K (kcal/mol): -1576.985337792
Atomization free energy at 298.15 K (kcal/mol): -1449.503119388