Molecule SMILES: CC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 4.00791, 1.98887, 1.8316
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 807.6073
Zero-point vibrational energy (Hartree): 0.155704
Internal energy at 0 K (Hartree): -347.755683
Internal energy at 298.15 K (Hartree): -347.749342
Enthalpy at 298.15 K (Hartree): -347.748398
Free energy at 298.15 K (Hartree): -347.785711
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1732.53352373
Atomization energy at 298.15 K (kcal/mol): -1744.5528311161
Atomization enthalpy at 298.15 K (kcal/mol): -1754.629370638
Atomization free energy at 298.15 K (kcal/mol): -1611.2485842101