Molecule SMILES: c1c(c([nH]n1)C=O)C=O
Rotational constants A, B, C (GHz): 2.78507, 1.32465, 0.89769
Dipole moment mu (Debye): 1.4259
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1172.0843
Zero-point vibrational energy (Hartree): 0.090276
Internal energy at 0 K (Hartree): -452.787445
Internal energy at 298.15 K (Hartree): -452.779908
Enthalpy at 298.15 K (Hartree): -452.778964
Free energy at 298.15 K (Hartree): -452.820061
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1415.4174580171
Atomization energy at 298.15 K (kcal/mol): -1422.242245901
Atomization enthalpy at 298.15 K (kcal/mol): -1429.353177889
Atomization free energy at 298.15 K (kcal/mol): -1325.8700411901