Molecule SMILES: CC1=CC2(O)C3OC1C23
Rotational constants A, B, C (GHz): 3.0864, 1.62438, 1.2474
Dipole moment mu (Debye): 0.6216
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1016.6553
Zero-point vibrational energy (Hartree): 0.135099
Internal energy at 0 K (Hartree): -421.77529
Internal energy at 298.15 K (Hartree): -421.767696
Enthalpy at 298.15 K (Hartree): -421.766752
Free energy at 298.15 K (Hartree): -421.806868
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1704.6558088961
Atomization energy at 298.15 K (kcal/mol): -1715.000294761
Atomization enthalpy at 298.15 K (kcal/mol): -1724.4832107691
Atomization free energy at 298.15 K (kcal/mol): -1588.331328021