Molecule SMILES: CCc1c([nH]c(n1)O)C
Rotational constants A, B, C (GHz): 2.30225, 1.33308, 0.8946
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1325.7395
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -419.269632
Internal energy at 298.15 K (Hartree): -419.260153
Enthalpy at 298.15 K (Hartree): -419.259209
Free energy at 298.15 K (Hartree): -419.304114
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1853.6421332211
Atomization energy at 298.15 K (kcal/mol): -1864.5802426001
Atomization enthalpy at 298.15 K (kcal/mol): -1875.249150618
Atomization free energy at 298.15 K (kcal/mol): -1725.4087865441