Molecule SMILES: c1cnc(=O)n(c1)C=O
Rotational constants A, B, C (GHz): 3.31167, 1.57847, 1.06896
Dipole moment mu (Debye): 6.858
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1019.4708
Zero-point vibrational energy (Hartree): 0.09019
Internal energy at 0 K (Hartree): -452.810865
Internal energy at 298.15 K (Hartree): -452.803652
Enthalpy at 298.15 K (Hartree): -452.802708
Free energy at 298.15 K (Hartree): -452.843934
Heat capacity at 298.15 K (cal/mol K): 25.957
Atomization energy at 0 K (kcal/mol): -1430.113718797
Atomization energy at 298.15 K (kcal/mol): -1437.1418195971
Atomization enthalpy at 298.15 K (kcal/mol): -1444.252751585
Atomization free energy at 298.15 K (kcal/mol): -1340.850563547