Molecule SMILES: Cc1c([nH]c(n1)CO)O
Rotational constants A, B, C (GHz): 3.2269, 1.09369, 0.84818
Dipole moment mu (Debye): 2.1422
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1335.8725
Zero-point vibrational energy (Hartree): 0.135513
Internal energy at 0 K (Hartree): -455.181676
Internal energy at 298.15 K (Hartree): -455.172169
Enthalpy at 298.15 K (Hartree): -455.171225
Free energy at 298.15 K (Hartree): -455.216726
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1662.115718768
Atomization energy at 298.15 K (kcal/mol): -1671.258524898
Atomization enthalpy at 298.15 K (kcal/mol): -1680.741440906
Atomization free energy at 298.15 K (kcal/mol): -1547.3537353031