Molecule SMILES: CC1CCC11C2COC12
Rotational constants A, B, C (GHz): 2.8746, 1.42071, 1.19234
Dipole moment mu (Debye): 1.5591
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1133.7882
Zero-point vibrational energy (Hartree): 0.182721
Internal energy at 0 K (Hartree): -387.032266
Internal energy at 298.15 K (Hartree): -387.023941
Enthalpy at 298.15 K (Hartree): -387.022996
Free energy at 298.15 K (Hartree): -387.065089
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -2001.9011746151
Atomization energy at 298.15 K (kcal/mol): -2015.3417898861
Atomization enthalpy at 298.15 K (kcal/mol): -2027.196062405
Atomization free energy at 298.15 K (kcal/mol): -1859.8720425731