Molecule SMILES: CC1CCC11CCOC1
Rotational constants A, B, C (GHz): 2.63686, 1.32228, 1.1435
Dipole moment mu (Debye): 1.5728
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1209.5084
Zero-point vibrational energy (Hartree): 0.207079
Internal energy at 0 K (Hartree): -388.289021
Internal energy at 298.15 K (Hartree): -388.280171
Enthalpy at 298.15 K (Hartree): -388.279227
Free energy at 298.15 K (Hartree): -388.323036
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -2162.6746279961
Atomization energy at 298.15 K (kcal/mol): -2177.5629065301
Atomization enthalpy at 298.15 K (kcal/mol): -2190.603798568
Atomization free energy at 298.15 K (kcal/mol): -2008.0225249101