Molecule SMILES: CC1(O)C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.93213, 1.59934, 1.39692
Dipole moment mu (Debye): 3.9822
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 973.0186
Zero-point vibrational energy (Hartree): 0.136173
Internal energy at 0 K (Hartree): -458.980805
Internal energy at 298.15 K (Hartree): -458.973242
Enthalpy at 298.15 K (Hartree): -458.972298
Free energy at 298.15 K (Hartree): -459.012433
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1696.9424682681
Atomization energy at 298.15 K (kcal/mol): -1707.3057794031
Atomization enthalpy at 298.15 K (kcal/mol): -1716.788695411
Atomization free energy at 298.15 K (kcal/mol): -1580.3933391711