Molecule SMILES: C1C(OC=N1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.24813, 1.6783, 1.24829
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1001.7584
Zero-point vibrational energy (Hartree): 0.09891
Internal energy at 0 K (Hartree): -473.839945
Internal energy at 298.15 K (Hartree): -473.831755
Enthalpy at 298.15 K (Hartree): -473.830811
Free energy at 298.15 K (Hartree): -473.873754
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1460.2899990981
Atomization energy at 298.15 K (kcal/mol): -1467.5935763491
Atomization enthalpy at 298.15 K (kcal/mol): -1475.297504342
Atomization free energy at 298.15 K (kcal/mol): -1364.857802869