Molecule SMILES: OC1C2OC(=N)C1C2=O
Rotational constants A, B, C (GHz): 2.33988, 1.85248, 1.35713
Dipole moment mu (Debye): 2.0795
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 938.5338
Zero-point vibrational energy (Hartree): 0.101056
Internal energy at 0 K (Hartree): -473.809672
Internal energy at 298.15 K (Hartree): -473.802487
Enthalpy at 298.15 K (Hartree): -473.801543
Free energy at 298.15 K (Hartree): -473.841295
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1441.293419141
Atomization energy at 298.15 K (kcal/mol): -1449.227642937
Atomization enthalpy at 298.15 K (kcal/mol): -1456.93157093
Atomization free energy at 298.15 K (kcal/mol): -1344.489488238