Molecule SMILES: CC(=O)NC(=O)OC
Rotational constants A, B, C (GHz): 5.46819, 1.12988, 0.94752
Dipole moment mu (Debye): 4.8697
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1194.1913
Zero-point vibrational energy (Hartree): 0.116696
Internal energy at 0 K (Hartree): -437.007658
Internal energy at 298.15 K (Hartree): -436.998487
Enthalpy at 298.15 K (Hartree): -436.997543
Free energy at 298.15 K (Hartree): -437.042699
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1469.036847049
Atomization energy at 298.15 K (kcal/mol): -1476.612763206
Atomization enthalpy at 298.15 K (kcal/mol): -1484.910314713
Atomization free energy at 298.15 K (kcal/mol): -1370.133898541