Molecule SMILES: CC1=CC=C(COC1)C
Rotational constants A, B, C (GHz): 3.2213, 1.16844, 0.89672
Dipole moment mu (Debye): 1.0453
Isotropic polarizability alpha (Bohr^3): 93.17
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1357.3114
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -387.104041
Internal energy at 298.15 K (Hartree): -387.094813
Enthalpy at 298.15 K (Hartree): -387.093869
Free energy at 298.15 K (Hartree): -387.138142
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -2046.9406330901
Atomization energy at 298.15 K (kcal/mol): -2059.8146077341
Atomization enthalpy at 298.15 K (kcal/mol): -2071.669507762
Atomization free energy at 298.15 K (kcal/mol): -1905.7134575501