Molecule SMILES: c1c([nH]c(n1)O)N2CC2
Rotational constants A, B, C (GHz): 5.15341, 1.01905, 0.89228
Dipole moment mu (Debye): 2.2104
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1261.5978
Zero-point vibrational energy (Hartree): 0.126159
Internal energy at 0 K (Hartree): -434.07119
Internal energy at 298.15 K (Hartree): -434.063393
Enthalpy at 298.15 K (Hartree): -434.062449
Free energy at 298.15 K (Hartree): -434.103864
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1580.856440813
Atomization energy at 298.15 K (kcal/mol): -1590.183734589
Atomization enthalpy at 298.15 K (kcal/mol): -1599.073654592
Atomization free energy at 298.15 K (kcal/mol): -1471.236893603