Molecule SMILES: c1c(c(n[nH]1)C=O)C=O
Rotational constants A, B, C (GHz): 2.69326, 1.33775, 0.8938
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1176.9645
Zero-point vibrational energy (Hartree): 0.09003
Internal energy at 0 K (Hartree): -452.781144
Internal energy at 298.15 K (Hartree): -452.773538
Enthalpy at 298.15 K (Hartree): -452.772594
Free energy at 298.15 K (Hartree): -452.813914
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1411.463523808
Atomization energy at 298.15 K (kcal/mol): -1418.245013571
Atomization enthalpy at 298.15 K (kcal/mol): -1425.355945559
Atomization free energy at 298.15 K (kcal/mol): -1322.012743367