Molecule SMILES: CCc1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 2.37699, 1.33036, 0.89849
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1277.0949
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -455.189846
Internal energy at 298.15 K (Hartree): -455.180554
Enthalpy at 298.15 K (Hartree): -455.17961
Free energy at 298.15 K (Hartree): -455.224089
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1667.2424672981
Atomization energy at 298.15 K (kcal/mol): -1676.520187863
Atomization enthalpy at 298.15 K (kcal/mol): -1686.0031038711
Atomization free energy at 298.15 K (kcal/mol): -1551.9740840701