Molecule SMILES: COC1C=CC(C)C1O
Rotational constants A, B, C (GHz): 3.08286, 1.23912, 0.98589
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1267.6005
Zero-point vibrational energy (Hartree): 0.181882
Internal energy at 0 K (Hartree): -424.226152
Internal energy at 298.15 K (Hartree): -424.21673
Enthalpy at 298.15 K (Hartree): -424.215786
Free energy at 298.15 K (Hartree): -424.260373
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -1986.8905318261
Atomization energy at 298.15 K (kcal/mol): -1999.6421422151
Atomization enthalpy at 298.15 K (kcal/mol): -2011.497042243
Atomization free energy at 298.15 K (kcal/mol): -1845.482633694