Molecule SMILES: C1OC11CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.26719, 1.57069, 1.48067
Dipole moment mu (Debye): 1.7346
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 967.5912
Zero-point vibrational energy (Hartree): 0.161983
Internal energy at 0 K (Hartree): -385.877455
Internal energy at 298.15 K (Hartree): -385.870702
Enthalpy at 298.15 K (Hartree): -385.869757
Free energy at 298.15 K (Hartree): -385.908304
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1905.09849873
Atomization energy at 298.15 K (kcal/mol): -1917.748452661
Atomization enthalpy at 298.15 K (kcal/mol): -1928.41673317
Atomization free energy at 298.15 K (kcal/mol): -1775.201625694