Molecule SMILES: CC1(C)CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.38873, 1.69221, 1.36997
Dipole moment mu (Debye): 2.8199
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1029.4786
Zero-point vibrational energy (Hartree): 0.158384
Internal energy at 0 K (Hartree): -423.043072
Internal energy at 298.15 K (Hartree): -423.034564
Enthalpy at 298.15 K (Hartree): -423.03362
Free energy at 298.15 K (Hartree): -423.075762
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1872.3488040201
Atomization energy at 298.15 K (kcal/mol): -1883.8968521471
Atomization enthalpy at 298.15 K (kcal/mol): -1894.565760165
Atomization free energy at 298.15 K (kcal/mol): -1743.3511513811