Molecule SMILES: c1c([nH]nc1N)CCO
Rotational constants A, B, C (GHz): 5.27113, 0.74558, 0.69193
Dipole moment mu (Debye): 2.6726
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1606.5269
Zero-point vibrational energy (Hartree): 0.149087
Internal energy at 0 K (Hartree): -435.282543
Internal energy at 298.15 K (Hartree): -435.273222
Enthalpy at 298.15 K (Hartree): -435.272277
Free energy at 298.15 K (Hartree): -435.317609
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1713.139730576
Atomization energy at 298.15 K (kcal/mol): -1723.287806124
Atomization enthalpy at 298.15 K (kcal/mol): -1733.363090628
Atomization free energy at 298.15 K (kcal/mol): -1591.650223122