Molecule SMILES: Cc1c(c([nH]c1C)O)C
Rotational constants A, B, C (GHz): 2.20796, 1.54805, 0.92568
Dipole moment mu (Debye): 0.5492
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1285.1258
Zero-point vibrational energy (Hartree): 0.168642
Internal energy at 0 K (Hartree): -403.201734
Internal energy at 298.15 K (Hartree): -403.190966
Enthalpy at 298.15 K (Hartree): -403.190021
Free energy at 298.15 K (Hartree): -403.237537
Heat capacity at 298.15 K (cal/mol K): 37.953
Atomization energy at 0 K (kcal/mol): -1959.6396984831
Atomization energy at 298.15 K (kcal/mol): -1970.6581290141
Atomization enthalpy at 298.15 K (kcal/mol): -1981.919405528
Atomization free energy at 298.15 K (kcal/mol): -1825.8579172281