Molecule SMILES: CCc1c(c([nH]n1)O)C
Rotational constants A, B, C (GHz): 2.85688, 1.23592, 0.93219
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1284.8699
Zero-point vibrational energy (Hartree): 0.158915
Internal energy at 0 K (Hartree): -419.241237
Internal energy at 298.15 K (Hartree): -419.231437
Enthalpy at 298.15 K (Hartree): -419.230493
Free energy at 298.15 K (Hartree): -419.276226
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1835.824015166
Atomization energy at 298.15 K (kcal/mol): -1846.5606941561
Atomization enthalpy at 298.15 K (kcal/mol): -1857.2296021741
Atomization free energy at 298.15 K (kcal/mol): -1707.9088155521