Molecule SMILES: CC1C2CC2OC2CC12
Rotational constants A, B, C (GHz): 2.23419, 1.95563, 1.29374
Dipole moment mu (Debye): 1.354
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1053.6016
Zero-point vibrational energy (Hartree): 0.18411
Internal energy at 0 K (Hartree): -387.058219
Internal energy at 298.15 K (Hartree): -387.050238
Enthalpy at 298.15 K (Hartree): -387.049293
Free energy at 298.15 K (Hartree): -387.090466
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -2018.1869156921
Atomization energy at 298.15 K (kcal/mol): -2031.843394059
Atomization enthalpy at 298.15 K (kcal/mol): -2043.697666578
Atomization free energy at 298.15 K (kcal/mol): -1875.7963384661