Molecule SMILES: OC1C(O)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.52081, 1.62788, 1.11925
Dipole moment mu (Debye): 1.2684
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1025.0609
Zero-point vibrational energy (Hartree): 0.100854
Internal energy at 0 K (Hartree): -511.020082
Internal energy at 298.15 K (Hartree): -511.011947
Enthalpy at 298.15 K (Hartree): -511.011003
Free energy at 298.15 K (Hartree): -511.052993
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1436.6517350681
Atomization energy at 298.15 K (kcal/mol): -1443.989197805
Atomization enthalpy at 298.15 K (kcal/mol): -1451.693125798
Atomization free energy at 298.15 K (kcal/mol): -1340.4000120851