Molecule SMILES: C1CC(O1)C1=CCOC1
Rotational constants A, B, C (GHz): 4.35476, 0.98262, 0.91733
Dipole moment mu (Debye): 2.4918
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1322.5041
Zero-point vibrational energy (Hartree): 0.16001
Internal energy at 0 K (Hartree): -423.003718
Internal energy at 298.15 K (Hartree): -422.995384
Enthalpy at 298.15 K (Hartree): -422.99444
Free energy at 298.15 K (Hartree): -423.037945
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1847.6538148341
Atomization energy at 298.15 K (kcal/mol): -1859.311049527
Atomization enthalpy at 298.15 K (kcal/mol): -1869.979957545
Atomization free energy at 298.15 K (kcal/mol): -1719.620643528