Molecule SMILES: c1c(nc(o1)CCO)N
Rotational constants A, B, C (GHz): 4.34927, 0.84076, 0.71134
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1526.6034
Zero-point vibrational energy (Hartree): 0.136333
Internal energy at 0 K (Hartree): -455.171376
Internal energy at 298.15 K (Hartree): -455.162268
Enthalpy at 298.15 K (Hartree): -455.161324
Free energy at 298.15 K (Hartree): -455.206426
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1655.6523760681
Atomization energy at 298.15 K (kcal/mol): -1665.045558289
Atomization enthalpy at 298.15 K (kcal/mol): -1674.528474297
Atomization free energy at 298.15 K (kcal/mol): -1540.890392603