Molecule SMILES: c1cnc(=O)c(=O)oc1
Rotational constants A, B, C (GHz): 2.45706, 1.9208, 1.31253
Dipole moment mu (Debye): 5.5036
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 921.1374
Zero-point vibrational energy (Hartree): 0.077674
Internal energy at 0 K (Hartree): -472.66126
Internal energy at 298.15 K (Hartree): -472.654143
Enthalpy at 298.15 K (Hartree): -472.653198
Free energy at 298.15 K (Hartree): -472.693267
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1348.5061733471
Atomization energy at 298.15 K (kcal/mol): -1354.705962267
Atomization enthalpy at 298.15 K (kcal/mol): -1361.223270741
Atomization free energy at 298.15 K (kcal/mol): -1265.3141676721