Molecule SMILES: Cc1cnc2n1cco2
Rotational constants A, B, C (GHz): 3.40495, 1.73144, 1.15606
Dipole moment mu (Debye): 4.335
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 998.7732
Zero-point vibrational energy (Hartree): 0.115147
Internal energy at 0 K (Hartree): -416.849115
Internal energy at 298.15 K (Hartree): -416.842195
Enthalpy at 298.15 K (Hartree): -416.84125
Free energy at 298.15 K (Hartree): -416.880391
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1590.449170896
Atomization energy at 298.15 K (kcal/mol): -1599.43886483
Atomization enthalpy at 298.15 K (kcal/mol): -1607.735161319
Atomization free energy at 298.15 K (kcal/mol): -1486.945953909