Molecule SMILES: c1c(cnc(c1O)O)N
Rotational constants A, B, C (GHz): 3.21428, 1.36994, 0.96154
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1143.2711
Zero-point vibrational energy (Hartree): 0.114416
Internal energy at 0 K (Hartree): -454.013468
Internal energy at 298.15 K (Hartree): -454.005624
Enthalpy at 298.15 K (Hartree): -454.00468
Free energy at 298.15 K (Hartree): -454.045324
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1556.90630481
Atomization energy at 298.15 K (kcal/mol): -1565.315552919
Atomization enthalpy at 298.15 K (kcal/mol): -1573.612476917
Atomization free energy at 298.15 K (kcal/mol): -1453.511019371