Molecule SMILES: CC1C(O)C2C(C=O)N12
Rotational constants A, B, C (GHz): 2.08266, 1.6885, 1.56632
Dipole moment mu (Debye): 2.4909
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 995.4284
Zero-point vibrational energy (Hartree): 0.145616
Internal energy at 0 K (Hartree): -439.032266
Internal energy at 298.15 K (Hartree): -439.023282
Enthalpy at 298.15 K (Hartree): -439.022338
Free energy at 298.15 K (Hartree): -439.065913
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1716.9637704221
Atomization energy at 298.15 K (kcal/mol): -1727.323944012
Atomization enthalpy at 298.15 K (kcal/mol): -1737.399856025
Atomization free energy at 298.15 K (kcal/mol): -1594.9440178631