Molecule SMILES: CC12NC(=N)OC1C2O
Rotational constants A, B, C (GHz): 2.58001, 1.60673, 1.3253
Dipole moment mu (Debye): 3.4484
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1020.898
Zero-point vibrational energy (Hartree): 0.135758
Internal energy at 0 K (Hartree): -455.140467
Internal energy at 298.15 K (Hartree): -455.131986
Enthalpy at 298.15 K (Hartree): -455.131042
Free energy at 298.15 K (Hartree): -455.173286
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1636.256700387
Atomization energy at 298.15 K (kcal/mol): -1646.043330751
Atomization enthalpy at 298.15 K (kcal/mol): -1655.526246759
Atomization free energy at 298.15 K (kcal/mol): -1520.094744343