Molecule SMILES: CC12OC1C(=N)OC2=O
Rotational constants A, B, C (GHz): 2.78216, 1.69027, 1.19511
Dipole moment mu (Debye): 2.4887
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 998.264
Zero-point vibrational energy (Hartree): 0.100232
Internal energy at 0 K (Hartree): -473.852158
Internal energy at 298.15 K (Hartree): -473.844579
Enthalpy at 298.15 K (Hartree): -473.843634
Free energy at 298.15 K (Hartree): -473.884264
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1467.953766515
Atomization energy at 298.15 K (kcal/mol): -1475.6407517651
Atomization enthalpy at 298.15 K (kcal/mol): -1483.3440522491
Atomization free energy at 298.15 K (kcal/mol): -1371.452922459