Molecule SMILES: Cc1c(n(c(n1)O)C)O
Rotational constants A, B, C (GHz): 2.40533, 1.62179, 0.98336
Dipole moment mu (Debye): 2.3664
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1170.2373
Zero-point vibrational energy (Hartree): 0.134992
Internal energy at 0 K (Hartree): -455.188482
Internal energy at 298.15 K (Hartree): -455.178845
Enthalpy at 298.15 K (Hartree): -455.177901
Free energy at 298.15 K (Hartree): -455.223029
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1666.386545022
Atomization energy at 298.15 K (kcal/mol): -1675.447774982
Atomization enthalpy at 298.15 K (kcal/mol): -1684.93069099
Atomization free energy at 298.15 K (kcal/mol): -1551.30892453