Molecule SMILES: CC1(CC2(C1)CC2)O
Rotational constants A, B, C (GHz): 4.18866, 1.41688, 1.31155
Dipole moment mu (Debye): 1.342
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1027.973
Zero-point vibrational energy (Hartree): 0.175679
Internal energy at 0 K (Hartree): -348.984479
Internal energy at 298.15 K (Hartree): -348.976131
Enthalpy at 298.15 K (Hartree): -348.975187
Free energy at 298.15 K (Hartree): -349.016785
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1875.7624529801
Atomization energy at 298.15 K (kcal/mol): -1888.299455291
Atomization enthalpy at 298.15 K (kcal/mol): -1899.561986823
Atomization free energy at 298.15 K (kcal/mol): -1742.53601719