Molecule SMILES: Cn1c(=O)cnoc1=O
Rotational constants A, B, C (GHz): 2.37318, 2.04554, 1.10623
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 989.9308
Zero-point vibrational energy (Hartree): 0.089065
Internal energy at 0 K (Hartree): -489.913785
Internal energy at 298.15 K (Hartree): -489.906093
Enthalpy at 298.15 K (Hartree): -489.905149
Free energy at 298.15 K (Hartree): -489.946615
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1358.021092314
Atomization energy at 298.15 K (kcal/mol): -1364.747988794
Atomization enthalpy at 298.15 K (kcal/mol): -1371.858920782
Atomization free energy at 298.15 K (kcal/mol): -1268.351938741