Molecule SMILES: Cc1c(c(ccn1)O)O
Rotational constants A, B, C (GHz): 2.38868, 1.81955, 1.03954
Dipole moment mu (Debye): 2.4696
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1092.8817
Zero-point vibrational energy (Hartree): 0.124752
Internal energy at 0 K (Hartree): -437.956982
Internal energy at 298.15 K (Hartree): -437.948682
Enthalpy at 298.15 K (Hartree): -437.947737
Free energy at 298.15 K (Hartree): -437.989602
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1670.0650027801
Atomization energy at 298.15 K (kcal/mol): -1679.077287038
Atomization enthalpy at 298.15 K (kcal/mol): -1687.966579532
Atomization free energy at 298.15 K (kcal/mol): -1560.77176025