Molecule SMILES: CC1(C)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.56145, 1.67018, 1.44576
Dipole moment mu (Debye): 1.1243
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 963.7709
Zero-point vibrational energy (Hartree): 0.175615
Internal energy at 0 K (Hartree): -348.980105
Internal energy at 298.15 K (Hartree): -348.971709
Enthalpy at 298.15 K (Hartree): -348.970765
Free energy at 298.15 K (Hartree): -349.011952
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1873.017728614
Atomization energy at 298.15 K (kcal/mol): -1885.524610493
Atomization enthalpy at 298.15 K (kcal/mol): -1896.787142025
Atomization free energy at 298.15 K (kcal/mol): -1739.5032661931