Molecule SMILES: OC1C2OC(=N)C12C=O
Rotational constants A, B, C (GHz): 2.28211, 1.62163, 1.19239
Dipole moment mu (Debye): 2.6185
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1028.2711
Zero-point vibrational energy (Hartree): 0.09914
Internal energy at 0 K (Hartree): -473.789943
Internal energy at 298.15 K (Hartree): -473.781979
Enthalpy at 298.15 K (Hartree): -473.781035
Free energy at 298.15 K (Hartree): -473.822655
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1428.91329408
Atomization energy at 298.15 K (kcal/mol): -1436.358688365
Atomization enthalpy at 298.15 K (kcal/mol): -1444.062616358
Atomization free energy at 298.15 K (kcal/mol): -1332.792720478