Molecule SMILES: C1C(=O)NC(=O)CO1
Rotational constants A, B, C (GHz): 3.46307, 1.99509, 1.30844
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 856.2898
Zero-point vibrational energy (Hartree): 0.096947
Internal energy at 0 K (Hartree): -435.800529
Internal energy at 298.15 K (Hartree): -435.793889
Enthalpy at 298.15 K (Hartree): -435.792945
Free energy at 298.15 K (Hartree): -435.831692
Heat capacity at 298.15 K (cal/mol K): 24.287
Atomization energy at 0 K (kcal/mol): -1339.4041553021
Atomization energy at 298.15 K (kcal/mol): -1346.79119125
Atomization enthalpy at 298.15 K (kcal/mol): -1353.902750747
Atomization free energy at 298.15 K (kcal/mol): -1251.438688664