Molecule SMILES: C(CN(C=N)C=O)CO
Rotational constants A, B, C (GHz): 3.3336, 0.68852, 0.6193
Dipole moment mu (Debye): 6.3164
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1787.3797
Zero-point vibrational energy (Hartree): 0.157603
Internal energy at 0 K (Hartree): -456.349832
Internal energy at 298.15 K (Hartree): -456.339409
Enthalpy at 298.15 K (Hartree): -456.338465
Free energy at 298.15 K (Hartree): -456.386861
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1767.292502258
Atomization energy at 298.15 K (kcal/mol): -1777.637615632
Atomization enthalpy at 298.15 K (kcal/mol): -1788.30652365
Atomization free energy at 298.15 K (kcal/mol): -1640.401397332