Molecule SMILES: C1CC11C2CCC1O2
Rotational constants A, B, C (GHz): 3.84979, 1.99178, 1.83557
Dipole moment mu (Debye): 1.6763
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 813.4276
Zero-point vibrational energy (Hartree): 0.155772
Internal energy at 0 K (Hartree): -347.763752
Internal energy at 298.15 K (Hartree): -347.757298
Enthalpy at 298.15 K (Hartree): -347.756354
Free energy at 298.15 K (Hartree): -347.793995
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1737.5968938511
Atomization energy at 298.15 K (kcal/mol): -1749.5452927201
Atomization enthalpy at 298.15 K (kcal/mol): -1759.621832242
Atomization free energy at 298.15 K (kcal/mol): -1616.4468687661