Molecule SMILES: c1c2c(c(co2)N)on1
Rotational constants A, B, C (GHz): 3.35203, 1.69745, 1.12836
Dipole moment mu (Debye): 3.4362
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 976.6371
Zero-point vibrational energy (Hartree): 0.09168
Internal energy at 0 K (Hartree): -452.721479
Internal energy at 298.15 K (Hartree): -452.714811
Enthalpy at 298.15 K (Hartree): -452.713866
Free energy at 298.15 K (Hartree): -452.752452
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1374.023199323
Atomization energy at 298.15 K (kcal/mol): -1381.393292528
Atomization enthalpy at 298.15 K (kcal/mol): -1388.503597007
Atomization free energy at 298.15 K (kcal/mol): -1283.444785209