Molecule SMILES: CC1(O)C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.5645, 1.5833, 1.22858
Dipole moment mu (Debye): 1.8021
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1046.4728
Zero-point vibrational energy (Hartree): 0.133374
Internal energy at 0 K (Hartree): -458.947831
Internal energy at 298.15 K (Hartree): -458.938985
Enthalpy at 298.15 K (Hartree): -458.938041
Free energy at 298.15 K (Hartree): -458.980892
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1676.2509865021
Atomization energy at 298.15 K (kcal/mol): -1685.80920359
Atomization enthalpy at 298.15 K (kcal/mol): -1695.292119598
Atomization free energy at 298.15 K (kcal/mol): -1560.601077802