Molecule SMILES: NC(=N)C(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.12911, 1.3828, 0.89078
Dipole moment mu (Debye): 0.6311
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1263.3823
Zero-point vibrational energy (Hartree): 0.134904
Internal energy at 0 K (Hartree): -492.290666
Internal energy at 298.15 K (Hartree): -492.280996
Enthalpy at 298.15 K (Hartree): -492.280052
Free energy at 298.15 K (Hartree): -492.325592
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1593.832071915
Atomization energy at 298.15 K (kcal/mol): -1602.871966569
Atomization enthalpy at 298.15 K (kcal/mol): -1612.354882577
Atomization free energy at 298.15 K (kcal/mol): -1478.736253662