Molecule SMILES: c1coc(=O)ncc1=O
Rotational constants A, B, C (GHz): 3.15284, 1.5085, 1.14517
Dipole moment mu (Debye): 2.9199
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 990.0381
Zero-point vibrational energy (Hartree): 0.077715
Internal energy at 0 K (Hartree): -472.659444
Internal energy at 298.15 K (Hartree): -472.652424
Enthalpy at 298.15 K (Hartree): -472.65148
Free energy at 298.15 K (Hartree): -472.69141
Heat capacity at 298.15 K (cal/mol K): 25.539
Atomization energy at 0 K (kcal/mol): -1347.3666170031
Atomization energy at 298.15 K (kcal/mol): -1353.627274296
Atomization enthalpy at 298.15 K (kcal/mol): -1360.145210279
Atomization free energy at 298.15 K (kcal/mol): -1264.1488834591