Molecule SMILES: CC1(C)CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.69535, 1.58465, 1.33078
Dipole moment mu (Debye): 2.6348
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1036.2439
Zero-point vibrational energy (Hartree): 0.158558
Internal energy at 0 K (Hartree): -423.023131
Internal energy at 298.15 K (Hartree): -423.014903
Enthalpy at 298.15 K (Hartree): -423.013959
Free energy at 298.15 K (Hartree): -423.055424
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1859.835647051
Atomization energy at 298.15 K (kcal/mol): -1871.5593976981
Atomization enthalpy at 298.15 K (kcal/mol): -1882.228305716
Atomization free energy at 298.15 K (kcal/mol): -1730.5888733391