Molecule SMILES: CC1CC=CC11COC1
Rotational constants A, B, C (GHz): 2.5706, 1.53022, 1.15191
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1136.4747
Zero-point vibrational energy (Hartree): 0.183326
Internal energy at 0 K (Hartree): -387.081805
Internal energy at 298.15 K (Hartree): -387.073329
Enthalpy at 298.15 K (Hartree): -387.072385
Free energy at 298.15 K (Hartree): -387.115375
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -2032.987342966
Atomization energy at 298.15 K (kcal/mol): -2046.3332043781
Atomization enthalpy at 298.15 K (kcal/mol): -2058.188104406
Atomization free energy at 298.15 K (kcal/mol): -1891.426960147