Molecule SMILES: Cc1c(ncc(n1)O)O
Rotational constants A, B, C (GHz): 3.08309, 1.4397, 0.98737
Dipole moment mu (Debye): 0.6383
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1124.991
Zero-point vibrational energy (Hartree): 0.113396
Internal energy at 0 K (Hartree): -454.021066
Internal energy at 298.15 K (Hartree): -454.01321
Enthalpy at 298.15 K (Hartree): -454.012266
Free energy at 298.15 K (Hartree): -454.053434
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1561.6741181921
Atomization energy at 298.15 K (kcal/mol): -1570.075836193
Atomization enthalpy at 298.15 K (kcal/mol): -1578.372760191
Atomization free energy at 298.15 K (kcal/mol): -1458.600117361