Molecule SMILES: C1OCC11C2CC=CC12
Rotational constants A, B, C (GHz): 3.67215, 1.25866, 1.24031
Dipole moment mu (Debye): 1.9589
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1090.2026
Zero-point vibrational energy (Hartree): 0.160883
Internal energy at 0 K (Hartree): -385.859163
Internal energy at 298.15 K (Hartree): -385.85176
Enthalpy at 298.15 K (Hartree): -385.850816
Free energy at 298.15 K (Hartree): -385.891155
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1893.6201041021
Atomization energy at 298.15 K (kcal/mol): -1905.8621771831
Atomization enthalpy at 298.15 K (kcal/mol): -1916.531085201
Atomization free energy at 298.15 K (kcal/mol): -1764.4404738531