Molecule SMILES: CC1C=CC2COC1O2
Rotational constants A, B, C (GHz): 2.90999, 1.70076, 1.43621
Dipole moment mu (Debye): 1.2704
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 985.7375
Zero-point vibrational energy (Hartree): 0.161639
Internal energy at 0 K (Hartree): -423.041224
Internal energy at 298.15 K (Hartree): -423.033891
Enthalpy at 298.15 K (Hartree): -423.032947
Free energy at 298.15 K (Hartree): -423.072716
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1871.1891673881
Atomization energy at 298.15 K (kcal/mol): -1883.4745385901
Atomization enthalpy at 298.15 K (kcal/mol): -1894.143446608
Atomization free energy at 298.15 K (kcal/mol): -1741.4397589671