Molecule SMILES: Cc1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 3.60457, 1.79973, 1.21349
Dipole moment mu (Debye): 2.0319
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 933.7404
Zero-point vibrational energy (Hartree): 0.106961
Internal energy at 0 K (Hartree): -415.901171
Internal energy at 298.15 K (Hartree): -415.893143
Enthalpy at 298.15 K (Hartree): -415.892199
Free energy at 298.15 K (Hartree): -415.933335
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1390.286977585
Atomization energy at 298.15 K (kcal/mol): -1397.691583785
Atomization enthalpy at 298.15 K (kcal/mol): -1405.396139287
Atomization free energy at 298.15 K (kcal/mol): -1296.212083323