Molecule SMILES: c1c(nn(n1)C=O)C=O
Rotational constants A, B, C (GHz): 5.29304, 0.98265, 0.82878
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1250.6421
Zero-point vibrational energy (Hartree): 0.07775
Internal energy at 0 K (Hartree): -468.822203
Internal energy at 298.15 K (Hartree): -468.814869
Enthalpy at 298.15 K (Hartree): -468.813925
Free energy at 298.15 K (Hartree): -468.854746
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1288.624244495
Atomization energy at 298.15 K (kcal/mol): -1294.687236453
Atomization enthalpy at 298.15 K (kcal/mol): -1301.205172436
Atomization free energy at 298.15 K (kcal/mol): -1205.408393478