Molecule SMILES: CC1CCC2(O)COC12
Rotational constants A, B, C (GHz): 2.65015, 1.47979, 1.24391
Dipole moment mu (Debye): 2.3532
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1112.464
Zero-point vibrational energy (Hartree): 0.182859
Internal energy at 0 K (Hartree): -424.228036
Internal energy at 298.15 K (Hartree): -424.219362
Enthalpy at 298.15 K (Hartree): -424.218418
Free energy at 298.15 K (Hartree): -424.260908
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1988.072758782
Atomization energy at 298.15 K (kcal/mol): -2001.2937459031
Atomization enthalpy at 298.15 K (kcal/mol): -2013.148645931
Atomization free energy at 298.15 K (kcal/mol): -1845.818351009