Molecule SMILES: OC12CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.84749, 1.71849, 1.69578
Dipole moment mu (Debye): 2.0653
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 837.533
Zero-point vibrational energy (Hartree): 0.128902
Internal energy at 0 K (Hartree): -383.652291
Internal energy at 298.15 K (Hartree): -383.645038
Enthalpy at 298.15 K (Hartree): -383.644094
Free energy at 298.15 K (Hartree): -383.683063
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1531.320880353
Atomization energy at 298.15 K (kcal/mol): -1540.990166534
Atomization enthalpy at 298.15 K (kcal/mol): -1549.880714046
Atomization free energy at 298.15 K (kcal/mol): -1423.617745629