Molecule SMILES: CC1C=CC2COC1C2
Rotational constants A, B, C (GHz): 2.78275, 1.64382, 1.39056
Dipole moment mu (Debye): 1.3559
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1037.3982
Zero-point vibrational energy (Hartree): 0.185755
Internal energy at 0 K (Hartree): -387.113596
Internal energy at 298.15 K (Hartree): -387.106048
Enthalpy at 298.15 K (Hartree): -387.105104
Free energy at 298.15 K (Hartree): -387.145167
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -2052.936481585
Atomization energy at 298.15 K (kcal/mol): -2066.8646713491
Atomization enthalpy at 298.15 K (kcal/mol): -2078.719571377
Atomization free energy at 298.15 K (kcal/mol): -1910.1217082751