Molecule SMILES: CN1C(=O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.24121, 2.12587, 1.1895
Dipole moment mu (Debye): 1.3213
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 975.0942
Zero-point vibrational energy (Hartree): 0.100913
Internal energy at 0 K (Hartree): -473.866891
Internal energy at 298.15 K (Hartree): -473.859091
Enthalpy at 298.15 K (Hartree): -473.858146
Free energy at 298.15 K (Hartree): -473.900447
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1477.1988566121
Atomization energy at 298.15 K (kcal/mol): -1484.747162373
Atomization enthalpy at 298.15 K (kcal/mol): -1492.450462857
Atomization free energy at 298.15 K (kcal/mol): -1381.607900606