Molecule SMILES: CC1(C)C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.12579, 1.69696, 1.36267
Dipole moment mu (Debye): 2.3745
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1051.5776
Zero-point vibrational energy (Hartree): 0.156828
Internal energy at 0 K (Hartree): -423.020977
Internal energy at 298.15 K (Hartree): -423.01179
Enthalpy at 298.15 K (Hartree): -423.010846
Free energy at 298.15 K (Hartree): -423.05417
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1858.4839926651
Atomization energy at 298.15 K (kcal/mol): -1869.6059621811
Atomization enthalpy at 298.15 K (kcal/mol): -1880.2748701991
Atomization free energy at 298.15 K (kcal/mol): -1729.801977053