Molecule SMILES: c1c(nc(o1)N)CCO
Rotational constants A, B, C (GHz): 4.64496, 0.79748, 0.71349
Dipole moment mu (Debye): 2.939
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1540.0233
Zero-point vibrational energy (Hartree): 0.136764
Internal energy at 0 K (Hartree): -455.176715
Internal energy at 298.15 K (Hartree): -455.16782
Enthalpy at 298.15 K (Hartree): -455.166876
Free energy at 298.15 K (Hartree): -455.211012
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1659.002646619
Atomization energy at 298.15 K (kcal/mol): -1668.529488257
Atomization enthalpy at 298.15 K (kcal/mol): -1678.012404265
Atomization free energy at 298.15 K (kcal/mol): -1543.768148877