Molecule SMILES: CC1(CC1)c2ccoc2
Rotational constants A, B, C (GHz): 3.54344, 1.14535, 1.04744
Dipole moment mu (Debye): 0.7498
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1215.902
Zero-point vibrational energy (Hartree): 0.159813
Internal energy at 0 K (Hartree): -385.907631
Internal energy at 298.15 K (Hartree): -385.899393
Enthalpy at 298.15 K (Hartree): -385.898449
Free energy at 298.15 K (Hartree): -385.940945
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1924.034210314
Atomization energy at 298.15 K (kcal/mol): -1935.7523133801
Atomization enthalpy at 298.15 K (kcal/mol): -1946.421221398
Atomization free energy at 298.15 K (kcal/mol): -1795.6841469631