Molecule SMILES: c1c(cn(n1)C=O)C=O
Rotational constants A, B, C (GHz): 7.15556, 0.87607, 0.78051
Dipole moment mu (Debye): 3.9485
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1328.7804
Zero-point vibrational energy (Hartree): 0.089676
Internal energy at 0 K (Hartree): -452.787421
Internal energy at 298.15 K (Hartree): -452.779951
Enthalpy at 298.15 K (Hartree): -452.779007
Free energy at 298.15 K (Hartree): -452.819967
Heat capacity at 298.15 K (cal/mol K): 26.233
Atomization energy at 0 K (kcal/mol): -1415.402397801
Atomization energy at 298.15 K (kcal/mol): -1422.269228788
Atomization enthalpy at 298.15 K (kcal/mol): -1429.380160776
Atomization free energy at 298.15 K (kcal/mol): -1325.8110553441