Molecule SMILES: C(COC(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 3.4053, 0.88041, 0.72594
Dipole moment mu (Debye): 2.5669
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1499.9048
Zero-point vibrational energy (Hartree): 0.122656
Internal energy at 0 K (Hartree): -512.213503
Internal energy at 298.15 K (Hartree): -512.20374
Enthalpy at 298.15 K (Hartree): -512.202795
Free energy at 298.15 K (Hartree): -512.249808
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1557.682533443
Atomization energy at 298.15 K (kcal/mol): -1565.7755170161
Atomization enthalpy at 298.15 K (kcal/mol): -1574.6648095101
Atomization free energy at 298.15 K (kcal/mol): -1450.189614234