Molecule SMILES: C(COC=NCC=O)O
Rotational constants A, B, C (GHz): 5.15604, 0.50084, 0.47775
Dipole moment mu (Debye): 3.5728
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 2223.4715
Zero-point vibrational energy (Hartree): 0.143995
Internal energy at 0 K (Hartree): -476.212318
Internal energy at 298.15 K (Hartree): -476.201906
Enthalpy at 298.15 K (Hartree): -476.200962
Free energy at 298.15 K (Hartree): -476.250792
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1693.272168127
Atomization energy at 298.15 K (kcal/mol): -1702.735631356
Atomization enthalpy at 298.15 K (kcal/mol): -1712.811543369
Atomization free energy at 298.15 K (kcal/mol): -1574.025377839