Molecule SMILES: c1c(cn[nH]1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.28058, 1.30583, 0.93404
Dipole moment mu (Debye): 2.9523
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1135.3812
Zero-point vibrational energy (Hartree): 0.090424
Internal energy at 0 K (Hartree): -452.783514
Internal energy at 298.15 K (Hartree): -452.776031
Enthalpy at 298.15 K (Hartree): -452.775087
Free energy at 298.15 K (Hartree): -452.816319
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1412.9507201381
Atomization energy at 298.15 K (kcal/mol): -1419.809393508
Atomization enthalpy at 298.15 K (kcal/mol): -1426.920325496
Atomization free energy at 298.15 K (kcal/mol): -1323.5219025121