Molecule SMILES: CC1CCCOC11CC1
Rotational constants A, B, C (GHz): 2.24794, 1.64814, 1.27129
Dipole moment mu (Debye): 1.1993
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1134.2252
Zero-point vibrational energy (Hartree): 0.207172
Internal energy at 0 K (Hartree): -388.294839
Internal energy at 298.15 K (Hartree): -388.28621
Enthalpy at 298.15 K (Hartree): -388.285266
Free energy at 298.15 K (Hartree): -388.327443
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -2166.3254753581
Atomization energy at 298.15 K (kcal/mol): -2181.3524333811
Atomization enthalpy at 298.15 K (kcal/mol): -2194.393325419
Atomization free energy at 298.15 K (kcal/mol): -2010.7879570731