Molecule SMILES: CC(=O)C(=O)NCCO
Rotational constants A, B, C (GHz): 3.29617, 0.84825, 0.70141
Dipole moment mu (Debye): 2.2967
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1591.3062
Zero-point vibrational energy (Hartree): 0.145176
Internal energy at 0 K (Hartree): -476.269697
Internal energy at 298.15 K (Hartree): -476.259268
Enthalpy at 298.15 K (Hartree): -476.258324
Free energy at 298.15 K (Hartree): -476.306773
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1729.2780070381
Atomization energy at 298.15 K (kcal/mol): -1738.730802614
Atomization enthalpy at 298.15 K (kcal/mol): -1748.806714627
Atomization free energy at 298.15 K (kcal/mol): -1609.1539591681