Molecule SMILES: OCC1=CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.87443, 1.20308, 0.94405
Dipole moment mu (Debye): 3.2772
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1261.5765
Zero-point vibrational energy (Hartree): 0.159165
Internal energy at 0 K (Hartree): -423.009975
Internal energy at 298.15 K (Hartree): -423.001184
Enthalpy at 298.15 K (Hartree): -423.000239
Free energy at 298.15 K (Hartree): -423.043535
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1851.5801386471
Atomization energy at 298.15 K (kcal/mol): -1862.9506017271
Atomization enthalpy at 298.15 K (kcal/mol): -1873.618882236
Atomization free energy at 298.15 K (kcal/mol): -1723.1284188381