Molecule SMILES: CC12C(O)C3C1CC23O
Rotational constants A, B, C (GHz): 2.40989, 1.54624, 1.45383
Dipole moment mu (Debye): 2.295
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1029.8095
Zero-point vibrational energy (Hartree): 0.157879
Internal energy at 0 K (Hartree): -422.954604
Internal energy at 298.15 K (Hartree): -422.94606
Enthalpy at 298.15 K (Hartree): -422.945116
Free energy at 298.15 K (Hartree): -422.987028
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1816.8343378081
Atomization energy at 298.15 K (kcal/mol): -1828.359795611
Atomization enthalpy at 298.15 K (kcal/mol): -1839.028703629
Atomization free energy at 298.15 K (kcal/mol): -1687.669767775