Molecule SMILES: C(CC(=O)C(=O)N)CO
Rotational constants A, B, C (GHz): 4.53819, 0.64162, 0.56799
Dipole moment mu (Debye): 0.573
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1863.4437
Zero-point vibrational energy (Hartree): 0.145046
Internal energy at 0 K (Hartree): -476.268582
Internal energy at 298.15 K (Hartree): -476.258082
Enthalpy at 298.15 K (Hartree): -476.257138
Free energy at 298.15 K (Hartree): -476.305599
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1728.578334503
Atomization energy at 298.15 K (kcal/mol): -1737.98657694
Atomization enthalpy at 298.15 K (kcal/mol): -1748.062488953
Atomization free energy at 298.15 K (kcal/mol): -1608.417263602