Molecule SMILES: C(c1c(oc(n1)O)N)O
Rotational constants A, B, C (GHz): 3.35464, 1.19734, 0.90614
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1208.7629
Zero-point vibrational energy (Hartree): 0.113503
Internal energy at 0 K (Hartree): -491.107867
Internal energy at 298.15 K (Hartree): -491.099465
Enthalpy at 298.15 K (Hartree): -491.098521
Free energy at 298.15 K (Hartree): -491.140882
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1479.466674138
Atomization energy at 298.15 K (kcal/mol): -1487.525144716
Atomization enthalpy at 298.15 K (kcal/mol): -1495.822068714
Atomization free energy at 298.15 K (kcal/mol): -1376.542647958