Molecule SMILES: c1cn(nc1N)CCO
Rotational constants A, B, C (GHz): 4.30336, 0.84167, 0.74441
Dipole moment mu (Debye): 1.7265
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1508.1165
Zero-point vibrational energy (Hartree): 0.149213
Internal energy at 0 K (Hartree): -435.277972
Internal energy at 298.15 K (Hartree): -435.268915
Enthalpy at 298.15 K (Hartree): -435.267971
Free energy at 298.15 K (Hartree): -435.312547
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1710.271386937
Atomization energy at 298.15 K (kcal/mol): -1720.585124861
Atomization enthalpy at 298.15 K (kcal/mol): -1730.661036874
Atomization free energy at 298.15 K (kcal/mol): -1588.473772564