Molecule SMILES: c1c(c2n(n1)CCO2)N
Rotational constants A, B, C (GHz): 3.16033, 1.65019, 1.10592
Dipole moment mu (Debye): 3.156
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1047.6837
Zero-point vibrational energy (Hartree): 0.127765
Internal energy at 0 K (Hartree): -434.06526
Internal energy at 298.15 K (Hartree): -434.057591
Enthalpy at 298.15 K (Hartree): -434.056647
Free energy at 298.15 K (Hartree): -434.097917
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1577.1353124431
Atomization energy at 298.15 K (kcal/mol): -1586.542927371
Atomization enthalpy at 298.15 K (kcal/mol): -1595.432847374
Atomization free energy at 298.15 K (kcal/mol): -1467.50509758