Molecule SMILES: CC12CCC(C1)OCC2
Rotational constants A, B, C (GHz): 2.48485, 1.69515, 1.42258
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1057.5392
Zero-point vibrational energy (Hartree): 0.209139
Internal energy at 0 K (Hartree): -388.320916
Internal energy at 298.15 K (Hartree): -388.313122
Enthalpy at 298.15 K (Hartree): -388.312178
Free energy at 298.15 K (Hartree): -388.352403
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -2182.6890275511
Atomization energy at 298.15 K (kcal/mol): -2198.2399555891
Atomization enthalpy at 298.15 K (kcal/mol): -2211.280847627
Atomization free energy at 298.15 K (kcal/mol): -2026.4505817131