Molecule SMILES: NC1=NC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 3.32727, 1.41538, 1.18928
Dipole moment mu (Debye): 1.4262
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1027.2529
Zero-point vibrational energy (Hartree): 0.113628
Internal energy at 0 K (Hartree): -453.968976
Internal energy at 298.15 K (Hartree): -453.961573
Enthalpy at 298.15 K (Hartree): -453.960629
Free energy at 298.15 K (Hartree): -454.001192
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1528.987174382
Atomization energy at 298.15 K (kcal/mol): -1537.67315396
Atomization enthalpy at 298.15 K (kcal/mol): -1545.970077958
Atomization free energy at 298.15 K (kcal/mol): -1425.817792183