Molecule SMILES: C(CNC(=N)C=O)CO
Rotational constants A, B, C (GHz): 6.78554, 0.50305, 0.47325
Dipole moment mu (Debye): 3.3667
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 2202.1261
Zero-point vibrational energy (Hartree): 0.157199
Internal energy at 0 K (Hartree): -456.346224
Internal energy at 298.15 K (Hartree): -456.335512
Enthalpy at 298.15 K (Hartree): -456.334568
Free energy at 298.15 K (Hartree): -456.383836
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -1765.0284497861
Atomization energy at 298.15 K (kcal/mol): -1775.192213059
Atomization enthalpy at 298.15 K (kcal/mol): -1785.861121077
Atomization free energy at 298.15 K (kcal/mol): -1638.503182607