Molecule SMILES: Cc1c([nH]nc1O)O
Rotational constants A, B, C (GHz): 3.30967, 2.05142, 1.27649
Dipole moment mu (Debye): 1.8911
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 888.2177
Zero-point vibrational energy (Hartree): 0.10711
Internal energy at 0 K (Hartree): -415.883791
Internal energy at 298.15 K (Hartree): -415.875623
Enthalpy at 298.15 K (Hartree): -415.874679
Free energy at 298.15 K (Hartree): -415.916545
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1379.380871165
Atomization energy at 298.15 K (kcal/mol): -1386.697626105
Atomization enthalpy at 298.15 K (kcal/mol): -1394.402181607
Atomization free energy at 298.15 K (kcal/mol): -1285.676207213