Molecule SMILES: Cc1c([nH]c(n1)C)CO
Rotational constants A, B, C (GHz): 2.21216, 1.37366, 0.87671
Dipole moment mu (Debye): 3.5317
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1339.4135
Zero-point vibrational energy (Hartree): 0.158849
Internal energy at 0 K (Hartree): -419.258944
Internal energy at 298.15 K (Hartree): -419.249062
Enthalpy at 298.15 K (Hartree): -419.248118
Free energy at 298.15 K (Hartree): -419.294387
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -1846.935317029
Atomization energy at 298.15 K (kcal/mol): -1857.6205402811
Atomization enthalpy at 298.15 K (kcal/mol): -1868.289448299
Atomization free energy at 298.15 K (kcal/mol): -1719.305006501