Molecule SMILES: c1cnc(oc1=O)C=O
Rotational constants A, B, C (GHz): 3.79042, 1.24521, 0.93729
Dipole moment mu (Debye): 1.7986
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.1146
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1123.5641
Zero-point vibrational energy (Hartree): 0.077328
Internal energy at 0 K (Hartree): -472.680487
Internal energy at 298.15 K (Hartree): -472.673282
Enthalpy at 298.15 K (Hartree): -472.672337
Free energy at 298.15 K (Hartree): -472.71276
Heat capacity at 298.15 K (cal/mol K): 25.611
Atomization energy at 0 K (kcal/mol): -1360.5712888901
Atomization energy at 298.15 K (kcal/mol): -1366.715857018
Atomization enthalpy at 298.15 K (kcal/mol): -1373.2331654921
Atomization free energy at 298.15 K (kcal/mol): -1277.5462006091