Molecule SMILES: c1nc(n(n1)CCO)O
Rotational constants A, B, C (GHz): 3.33489, 1.05442, 0.84917
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1306.4706
Zero-point vibrational energy (Hartree): 0.12582
Internal energy at 0 K (Hartree): -471.22375
Internal energy at 298.15 K (Hartree): -471.215202
Enthalpy at 298.15 K (Hartree): -471.214257
Free energy at 298.15 K (Hartree): -471.258151
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1539.91336109
Atomization energy at 298.15 K (kcal/mol): -1548.768768098
Atomization enthalpy at 298.15 K (kcal/mol): -1557.658060592
Atomization free energy at 298.15 K (kcal/mol): -1431.121498251