Molecule SMILES: O=C1NC2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.4229, 1.38322, 1.16073
Dipole moment mu (Debye): 5.5924
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1017.4028
Zero-point vibrational energy (Hartree): 0.102287
Internal energy at 0 K (Hartree): -473.882378
Internal energy at 298.15 K (Hartree): -473.875333
Enthalpy at 298.15 K (Hartree): -473.874389
Free energy at 298.15 K (Hartree): -473.914466
Heat capacity at 298.15 K (cal/mol K): 26.335
Atomization energy at 0 K (kcal/mol): -1486.9170884951
Atomization energy at 298.15 K (kcal/mol): -1494.9391635511
Atomization enthalpy at 298.15 K (kcal/mol): -1502.643091544
Atomization free energy at 298.15 K (kcal/mol): -1390.404949277