Molecule SMILES: CC1=CC(O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.61227, 1.47733, 1.13725
Dipole moment mu (Debye): 2.3513
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1146.3812
Zero-point vibrational energy (Hartree): 0.157915
Internal energy at 0 K (Hartree): -423.024155
Internal energy at 298.15 K (Hartree): -423.015283
Enthalpy at 298.15 K (Hartree): -423.014339
Free energy at 298.15 K (Hartree): -423.057219
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1860.4782162671
Atomization energy at 298.15 K (kcal/mol): -1871.797851118
Atomization enthalpy at 298.15 K (kcal/mol): -1882.4667591361
Atomization free energy at 298.15 K (kcal/mol): -1731.715251994