Molecule SMILES: C1C2COC11CC=CC21
Rotational constants A, B, C (GHz): 3.45108, 1.73693, 1.48095
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 936.0444
Zero-point vibrational energy (Hartree): 0.162488
Internal energy at 0 K (Hartree): -385.863126
Internal energy at 298.15 K (Hartree): -385.856771
Enthalpy at 298.15 K (Hartree): -385.855827
Free energy at 298.15 K (Hartree): -385.893338
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1896.1069222691
Atomization energy at 298.15 K (kcal/mol): -1909.006624782
Atomization enthalpy at 298.15 K (kcal/mol): -1919.6755328
Atomization free energy at 298.15 K (kcal/mol): -1765.810326