Molecule SMILES: CC12CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.70307, 2.28187, 1.59914
Dipole moment mu (Debye): 1.2031
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 896.5637
Zero-point vibrational energy (Hartree): 0.177717
Internal energy at 0 K (Hartree): -349.013657
Internal energy at 298.15 K (Hartree): -349.005739
Enthalpy at 298.15 K (Hartree): -349.004795
Free energy at 298.15 K (Hartree): -349.045059
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1894.0719105821
Atomization energy at 298.15 K (kcal/mol): -1906.8787417631
Atomization enthalpy at 298.15 K (kcal/mol): -1918.141273295
Atomization free energy at 298.15 K (kcal/mol): -1760.278206656