Molecule SMILES: CC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.69955, 2.01005, 1.84722
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 821.0543
Zero-point vibrational energy (Hartree): 0.156105
Internal energy at 0 K (Hartree): -347.809943
Internal energy at 298.15 K (Hartree): -347.803296
Enthalpy at 298.15 K (Hartree): -347.802352
Free energy at 298.15 K (Hartree): -347.840405
Heat capacity at 298.15 K (cal/mol K): 26.786
Atomization energy at 0 K (kcal/mol): -1766.58216207
Atomization energy at 298.15 K (kcal/mol): -1778.4094517021
Atomization enthalpy at 298.15 K (kcal/mol): -1788.485991224
Atomization free energy at 298.15 K (kcal/mol): -1645.569561456