Molecule SMILES: CC1CCC=CC2OC12
Rotational constants A, B, C (GHz): 2.39972, 1.63206, 1.21443
Dipole moment mu (Debye): 1.5633
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1119.119
Zero-point vibrational energy (Hartree): 0.184141
Internal energy at 0 K (Hartree): -387.081567
Internal energy at 298.15 K (Hartree): -387.073298
Enthalpy at 298.15 K (Hartree): -387.072354
Free energy at 298.15 K (Hartree): -387.114072
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -2032.8379958241
Atomization energy at 298.15 K (kcal/mol): -2046.3137515991
Atomization enthalpy at 298.15 K (kcal/mol): -2058.168651627
Atomization free energy at 298.15 K (kcal/mol): -1890.6093159201