Molecule SMILES: CCc1c(nc([nH]1)O)C
Rotational constants A, B, C (GHz): 2.3766, 1.29576, 0.89088
Dipole moment mu (Debye): 2.0019
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1331.1888
Zero-point vibrational energy (Hartree): 0.159368
Internal energy at 0 K (Hartree): -419.269199
Internal energy at 298.15 K (Hartree): -419.259685
Enthalpy at 298.15 K (Hartree): -419.258741
Free energy at 298.15 K (Hartree): -419.303779
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -1853.3704218241
Atomization energy at 298.15 K (kcal/mol): -1864.2865683881
Atomization enthalpy at 298.15 K (kcal/mol): -1874.955476406
Atomization free energy at 298.15 K (kcal/mol): -1725.1985710291