Molecule SMILES: OC12C3C4C1C2(C=O)N34
Rotational constants A, B, C (GHz): 3.23645, 1.77924, 1.42323
Dipole moment mu (Debye): 2.008
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 883.849
Zero-point vibrational energy (Hartree): 0.09896
Internal energy at 0 K (Hartree): -436.560054
Internal energy at 298.15 K (Hartree): -436.552938
Enthalpy at 298.15 K (Hartree): -436.551994
Free energy at 298.15 K (Hartree): -436.591575
Heat capacity at 298.15 K (cal/mol K): 27.352
Atomization energy at 0 K (kcal/mol): -1421.3317303421
Atomization energy at 298.15 K (kcal/mol): -1429.3098797681
Atomization enthalpy at 298.15 K (kcal/mol): -1437.013807761
Atomization free energy at 298.15 K (kcal/mol): -1324.719817193