Molecule SMILES: CC1=NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.89544, 1.88535, 1.80391
Dipole moment mu (Debye): 0.5423
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 798.5172
Zero-point vibrational energy (Hartree): 0.118743
Internal energy at 0 K (Hartree): -399.794369
Internal energy at 298.15 K (Hartree): -399.787032
Enthalpy at 298.15 K (Hartree): -399.786087
Free energy at 298.15 K (Hartree): -399.825988
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1471.871932711
Atomization energy at 298.15 K (kcal/mol): -1480.599327883
Atomization enthalpy at 298.15 K (kcal/mol): -1488.896251881
Atomization free energy at 298.15 K (kcal/mol): -1371.077672077