Molecule SMILES: OCC(O)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.49989, 1.14789, 0.81291
Dipole moment mu (Debye): 5.2889
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1332.6015
Zero-point vibrational energy (Hartree): 0.122836
Internal energy at 0 K (Hartree): -512.200292
Internal energy at 298.15 K (Hartree): -512.190985
Enthalpy at 298.15 K (Hartree): -512.190041
Free energy at 298.15 K (Hartree): -512.234962
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1549.3925120441
Atomization energy at 298.15 K (kcal/mol): -1557.771639721
Atomization enthalpy at 298.15 K (kcal/mol): -1566.661559724
Atomization free energy at 298.15 K (kcal/mol): -1440.8736156201