Molecule SMILES: C1OC11CC=CC=CC1
Rotational constants A, B, C (GHz): 2.7485, 1.57379, 1.19328
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1083.0784
Zero-point vibrational energy (Hartree): 0.160656
Internal energy at 0 K (Hartree): -385.881574
Internal energy at 298.15 K (Hartree): -385.873778
Enthalpy at 298.15 K (Hartree): -385.872833
Free energy at 298.15 K (Hartree): -385.914055
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1907.6832083011
Atomization energy at 298.15 K (kcal/mol): -1919.6786703451
Atomization enthalpy at 298.15 K (kcal/mol): -1930.346950854
Atomization free energy at 298.15 K (kcal/mol): -1778.810429953