Molecule SMILES: CC1OC11CC2CC1C2
Rotational constants A, B, C (GHz): 3.54559, 1.27426, 1.21192
Dipole moment mu (Debye): 1.783
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1141.0543
Zero-point vibrational energy (Hartree): 0.184008
Internal energy at 0 K (Hartree): -387.070095
Internal energy at 298.15 K (Hartree): -387.062325
Enthalpy at 298.15 K (Hartree): -387.061381
Free energy at 298.15 K (Hartree): -387.102079
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -2025.639212576
Atomization energy at 298.15 K (kcal/mol): -2039.428095342
Atomization enthalpy at 298.15 K (kcal/mol): -2051.28299537
Atomization free energy at 298.15 K (kcal/mol): -1883.083600483