Molecule SMILES: OC1C2OC(C=O)=NC12
Rotational constants A, B, C (GHz): 3.61985, 1.23725, 1.19955
Dipole moment mu (Debye): 3.5924
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1044.7372
Zero-point vibrational energy (Hartree): 0.10017
Internal energy at 0 K (Hartree): -473.804952
Internal energy at 298.15 K (Hartree): -473.797361
Enthalpy at 298.15 K (Hartree): -473.796416
Free energy at 298.15 K (Hartree): -473.837354
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1438.3315766611
Atomization energy at 298.15 K (kcal/mol): -1446.011031803
Atomization enthalpy at 298.15 K (kcal/mol): -1453.714332287
Atomization free energy at 298.15 K (kcal/mol): -1342.016475269