Molecule SMILES: CC1=CC(O)CC2OC12
Rotational constants A, B, C (GHz): 2.34674, 1.53403, 1.01291
Dipole moment mu (Debye): 0.9776
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1188.3941
Zero-point vibrational energy (Hartree): 0.159232
Internal energy at 0 K (Hartree): -423.018927
Internal energy at 298.15 K (Hartree): -423.01044
Enthalpy at 298.15 K (Hartree): -423.009496
Free energy at 298.15 K (Hartree): -423.051929
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1857.1975992151
Atomization energy at 298.15 K (kcal/mol): -1868.7588250311
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4277330491
Atomization free energy at 298.15 K (kcal/mol): -1728.395729384