Molecule SMILES: c1c(n[nH]c1N)CCO
Rotational constants A, B, C (GHz): 6.60904, 0.72965, 0.66392
Dipole moment mu (Debye): 3.2659
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1637.0224
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -435.278976
Internal energy at 298.15 K (Hartree): -435.269495
Enthalpy at 298.15 K (Hartree): -435.268551
Free energy at 298.15 K (Hartree): -435.314304
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1710.901405973
Atomization energy at 298.15 K (kcal/mol): -1720.9490800811
Atomization enthalpy at 298.15 K (kcal/mol): -1731.024992094
Atomization free energy at 298.15 K (kcal/mol): -1589.576305877