Molecule SMILES: CCc1c([nH]nc1O)C
Rotational constants A, B, C (GHz): 1.95798, 1.69643, 0.97508
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1235.2267
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -419.247694
Internal energy at 298.15 K (Hartree): -419.237981
Enthalpy at 298.15 K (Hartree): -419.237037
Free energy at 298.15 K (Hartree): -419.28292
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1839.8758407791
Atomization energy at 298.15 K (kcal/mol): -1850.667113052
Atomization enthalpy at 298.15 K (kcal/mol): -1861.33602107
Atomization free energy at 298.15 K (kcal/mol): -1712.1093607981