Molecule SMILES: CC1CC=CC2COC12
Rotational constants A, B, C (GHz): 2.3287, 1.82126, 1.21891
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1092.5908
Zero-point vibrational energy (Hartree): 0.18474
Internal energy at 0 K (Hartree): -387.094092
Internal energy at 298.15 K (Hartree): -387.086058
Enthalpy at 298.15 K (Hartree): -387.085114
Free energy at 298.15 K (Hartree): -387.126505
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -2040.6975460491
Atomization energy at 298.15 K (kcal/mol): -2054.3207664391
Atomization enthalpy at 298.15 K (kcal/mol): -2066.175666467
Atomization free energy at 298.15 K (kcal/mol): -1898.4111353171