Molecule SMILES: CC1(C)C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.56721, 1.54482, 1.25706
Dipole moment mu (Debye): 3.5117
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1050.7348
Zero-point vibrational energy (Hartree): 0.133208
Internal energy at 0 K (Hartree): -458.958151
Internal energy at 298.15 K (Hartree): -458.949242
Enthalpy at 298.15 K (Hartree): -458.948298
Free energy at 298.15 K (Hartree): -458.991191
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1682.7268793821
Atomization energy at 298.15 K (kcal/mol): -1692.2455634031
Atomization enthalpy at 298.15 K (kcal/mol): -1701.7284794111
Atomization free energy at 298.15 K (kcal/mol): -1567.063792993